tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate

C72H93Cl2N9O20S3 — CID 157402330

IUPACtert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(Cl)ncn2)CC1.CC(C)(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(=O)(=O)C4CC4)cc3)ncn2)CC1.CC(C)OC(=O)Cl.CC(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(=O)(=O)C4CC4)cc3)ncn2)CC1.O=S(=O)(c1ccc(O)cc1)C1CC1
InChIInChI=1S/C23H29N3O6S.C22H27N3O6S.C14H20ClN3O3.C9H10O3S.C4H7ClO2/c1-23(2,3)32-22(27)26-12-10-17(11-13-26)31-21-14-20(24-15-25-21)30-16-4-6-18(7-5-16)33(28,29)19-8-9-19;1-15(2)29-22(26)25-11-9-17(10-12-25)31-21-13-20(23-14-24-21)30-16-3-5-18(6-4-16)32(27,28)19-7-8-19;1-14(2,3)21-13(19)18-6-4-10(5-7-18)20-12-8-11(15)16-9-17-12;10-7-1-3-8(4-2-7)13(11,12)9-5-6-9;1-3(2)7-4(5)6/h4-7,14-15,17,19H,8-13H2,1-3H3;3-6,13-15,17,19H,7-12H2,1-2H3;8-10H,4-7H2,1-3H3;1-4,9-10H,5-6H2;3H,1-2H3
InChIKeyBNHWRFDYJZFWQT-UHFFFAOYSA-N
MW1571.69 g/mol
LogP13.58
Rot. Bonds18

About tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 157402330) has the molecular formula C72H93Cl2N9O20S3 and a molecular weight of 1571.69 g/mol. Its IUPAC name is tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID157402330
Molecular FormulaC72H93Cl2N9O20S3
Molecular Weight1571.69 g/mol
Exact Mass1569.51
IUPAC Nametert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(Cl)ncn2)CC1.CC(C)(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(=O)(=O)C4CC4)cc3)ncn2)CC1.CC(C)OC(=O)Cl.CC(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(=O)(=O)C4CC4)cc3)ncn2)CC1.O=S(=O)(c1ccc(O)cc1)C1CC1
InChIInChI=1S/C23H29N3O6S.C22H27N3O6S.C14H20ClN3O3.C9H10O3S.C4H7ClO2/c1-23(2,3)32-22(27)26-12-10-17(11-13-26)31-21-14-20(24-15-25-21)30-16-4-6-18(7-5-16)33(28,29)19-8-9-19;1-15(2)29-22(26)25-11-9-17(10-12-25)31-21-13-20(23-14-24-21)30-16-3-5-18(6-4-16)32(27,28)19-7-8-19;1-14(2,3)21-13(19)18-6-4-10(5-7-18)20-12-8-11(15)16-9-17-12;10-7-1-3-8(4-2-7)13(11,12)9-5-6-9;1-3(2)7-4(5)6/h4-7,14-15,17,19H,8-13H2,1-3H3;3-6,13-15,17,19H,7-12H2,1-2H3;8-10H,4-7H2,1-3H3;1-4,9-10H,5-6H2;3H,1-2H3
InChIKeyBNHWRFDYJZFWQT-UHFFFAOYSA-N
XLogP13.58
TPSA361.06 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001571.69
LogP ≤ 513.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 157402330) is tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(Cl)ncn2)CC1.CC(C)(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(=O)(=O)C4CC4)cc3)ncn2)CC1.CC(C)OC(=O)Cl.CC(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(=O)(=O)C4CC4)cc3)ncn2)CC1.O=S(=O)(c1ccc(O)cc1)C1CC1.
What is the InChIKey of tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is BNHWRFDYJZFWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S.C22H27N3O6S.C14H20ClN3O3.C9H10O3S.C4H7ClO2/c1-23(2,3)32-22(27)26-12-10-17(11-13-26)31-21-14-20(24-15-25-21)30-16-4-6-18(7-5-16)33(28,29)19-8-9-19;1-15(2)29-22(26)25-11-9-17(10-12-25)31-21-13-20(23-14-24-21)30-16-3-5-18(6-4-16)32(27,28)19-7-8-19;1-14(2,3)21-13(19)18-6-4-10(5-7-18)20-12-8-11(15)16-9-17-12;10-7-1-3-8(4-2-7)13(11,12)9-5-6-9;1-3(2)7-4(5)6/h4-7,14-15,17,19H,8-13H2,1-3H3;3-6,13-15,17,19H,7-12H2,1-2H3;8-10H,4-7H2,1-3H3;1-4,9-10H,5-6H2;3H,1-2H3.
What are the key properties of tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 1571.69 g/mol, XLogP of 13.58, 18 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(4-cyclopropylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 157402330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).