tert-butyl (3R)-4-[4-(4-chlorobenzoyl)piperidin-1-yl]sulfonyl-3-[(2-methylpropan-2-yl)oxycarbamoyl]piperazine-1-carboxylate

C26H39ClN4O7S — CID 18727276

IUPACtert-butyl (3R)-4-[4-(4-chlorobenzoyl)piperidin-1-yl]sulfonyl-3-[(2-methylpropan-2-yl)oxycarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)ONC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H39ClN4O7S/c1-25(2,3)37-24(34)29-15-16-31(21(17-29)23(33)28-38-26(4,5)6)39(35,36)30-13-11-19(12-14-30)22(32)18-7-9-20(27)10-8-18/h7-10,19,21H,11-17H2,1-6H3,(H,28,33)/t21-/m1/s1
InChIKeyPIRKUYDOIJTFIR-OAQYLSRUSA-N
MW587.14 g/mol
LogP3.25
Rot. Bonds6

About tert-butyl (3R)-4-[4-(4-chlorobenzoyl)piperidin-1-yl]sulfonyl-3-[(2-methylpropan-2-yl)oxycarbamoyl]piperazine-1-carboxylate

tert-butyl (3R)-4-[4-(4-chlorobenzoyl)piperidin-1-yl]sulfonyl-3-[(2-methylpropan-2-yl)oxycarbamoyl]piperazine-1-carboxylate (PubChem CID 18727276) has the molecular formula C26H39ClN4O7S and a molecular weight of 587.14 g/mol. Its IUPAC name is tert-butyl (3R)-4-[4-(4-chlorobenzoyl)piperidin-1-yl]sulfonyl-3-[(2-methylpropan-2-yl)oxycarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[4-(4-chlorobenzoyl)piperidin-1-yl]sulfonyl-3-[(2-methylpropan-2-yl)oxycarbamoyl]piperazine-1-carboxylate
PubChem CID18727276
Molecular FormulaC26H39ClN4O7S
Molecular Weight587.14 g/mol
Exact Mass586.22
IUPAC Nametert-butyl (3R)-4-[4-(4-chlorobenzoyl)piperidin-1-yl]sulfonyl-3-[(2-methylpropan-2-yl)oxycarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)ONC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H39ClN4O7S/c1-25(2,3)37-24(34)29-15-16-31(21(17-29)23(33)28-38-26(4,5)6)39(35,36)30-13-11-19(12-14-30)22(32)18-7-9-20(27)10-8-18/h7-10,19,21H,11-17H2,1-6H3,(H,28,33)/t21-/m1/s1
InChIKeyPIRKUYDOIJTFIR-OAQYLSRUSA-N
XLogP3.25
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.14
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
4-[4-(4-chlorobenzoyl)piperidin-1-yl]sulfonyl-3-N-hydroxypiperazine-1,3-dicarboxamide
CID 22615577
(2R)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]sulfonyl-4-formyl-N-hydroxypiperazine-2-carboxamide
CID 57145851
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl 4-(4-propan-2-yloxybenzoyl)piperidine-1-carboxylate
CID 154538792
tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
CID 58539966
tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]piperidine-1-carboxylate
CID 10570878
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate
CID 66705849
tert-butyl 4-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635039
tert-butyl (3S)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 142744147
tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094514

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[4-(4-chlorobenzoyl)piperidin-1-yl]sulfonyl-3-[(2-methylpropan-2-yl)oxycarbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[4-(4-chlorobenzoyl)piperidin-1-yl]sulfonyl-3-[(2-methylpropan-2-yl)oxycarbamoyl]piperazine-1-carboxylate (CID 18727276) is tert-butyl (3R)-4-[4-(4-chlorobenzoyl)piperidin-1-yl]sulfonyl-3-[(2-methylpropan-2-yl)oxycarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[4-(4-chlorobenzoyl)piperidin-1-yl]sulfonyl-3-[(2-methylpropan-2-yl)oxycarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[4-(4-chlorobenzoyl)piperidin-1-yl]sulfonyl-3-[(2-methylpropan-2-yl)oxycarbamoyl]piperazine-1-carboxylate is CC(C)(C)ONC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl (3R)-4-[4-(4-chlorobenzoyl)piperidin-1-yl]sulfonyl-3-[(2-methylpropan-2-yl)oxycarbamoyl]piperazine-1-carboxylate?
The InChIKey is PIRKUYDOIJTFIR-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H39ClN4O7S/c1-25(2,3)37-24(34)29-15-16-31(21(17-29)23(33)28-38-26(4,5)6)39(35,36)30-13-11-19(12-14-30)22(32)18-7-9-20(27)10-8-18/h7-10,19,21H,11-17H2,1-6H3,(H,28,33)/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[4-(4-chlorobenzoyl)piperidin-1-yl]sulfonyl-3-[(2-methylpropan-2-yl)oxycarbamoyl]piperazine-1-carboxylate?
tert-butyl (3R)-4-[4-(4-chlorobenzoyl)piperidin-1-yl]sulfonyl-3-[(2-methylpropan-2-yl)oxycarbamoyl]piperazine-1-carboxylate has a molecular weight of 587.14 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[4-(4-chlorobenzoyl)piperidin-1-yl]sulfonyl-3-[(2-methylpropan-2-yl)oxycarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 18727276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).