tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate

C22H32N2O5 — CID 155212132

IUPACtert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCC(OC3CCN(C(=O)OC(C)(C)C)C3)CC2)cc1
InChIInChI=1S/C22H32N2O5/c1-22(2,3)29-21(26)24-14-11-19(15-24)28-18-9-12-23(13-10-18)17-7-5-16(6-8-17)20(25)27-4/h5-8,18-19H,9-15H2,1-4H3
InChIKeyVQVPCBLNYQBVTB-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.47
Rot. Bonds4

About tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 155212132) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate
PubChem CID155212132
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nametert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCC(OC3CCN(C(=O)OC(C)(C)C)C3)CC2)cc1
InChIInChI=1S/C22H32N2O5/c1-22(2,3)29-21(26)24-14-11-19(15-24)28-18-9-12-23(13-10-18)17-7-5-16(6-8-17)20(25)27-4/h5-8,18-19H,9-15H2,1-4H3
InChIKeyVQVPCBLNYQBVTB-UHFFFAOYSA-N
XLogP3.47
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate
CID 146819041
tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557
tert-butyl 3-(2-ethyl-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 90730266
tert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane
CID 156645380
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl 3-(1-benzoyloxypiperidin-4-yl)oxyazetidine-1-carboxylate
CID 167218126
methyl 5-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate
CID 69169990
tert-butyl 3-(azetidin-3-yloxy)pyrrolidine-1-carboxylate
CID 167488557
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
tert-butyl 4-(4-aminopiperidin-1-yl)benzoate
CID 22557720
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate (CID 155212132) is tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate is COC(=O)c1ccc(N2CCC(OC3CCN(C(=O)OC(C)(C)C)C3)CC2)cc1.
What is the InChIKey of tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is VQVPCBLNYQBVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-22(2,3)29-21(26)24-14-11-19(15-24)28-18-9-12-23(13-10-18)17-7-5-16(6-8-17)20(25)27-4/h5-8,18-19H,9-15H2,1-4H3.
What are the key properties of tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate?
tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 155212132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).