1-(3-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid

C18H23ClN2O5 — CID 171662763

IUPAC1-(3-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H23ClN2O5/c1-17(2,3)26-16(25)20-18(15(23)24)7-9-21(10-8-18)14(22)12-5-4-6-13(19)11-12/h4-6,11H,7-10H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyRWAMGNFLYZHUNH-UHFFFAOYSA-N
MW382.84 g/mol
LogP2.92
Rot. Bonds3

About 1-(3-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid

1-(3-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid (PubChem CID 171662763) has the molecular formula C18H23ClN2O5 and a molecular weight of 382.84 g/mol. Its IUPAC name is 1-(3-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid
PubChem CID171662763
Molecular FormulaC18H23ClN2O5
Molecular Weight382.84 g/mol
Exact Mass382.13
IUPAC Name1-(3-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H23ClN2O5/c1-17(2,3)26-16(25)20-18(15(23)24)7-9-21(10-8-18)14(22)12-5-4-6-13(19)11-12/h4-6,11H,7-10H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyRWAMGNFLYZHUNH-UHFFFAOYSA-N
XLogP2.92
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,4-dicarboxylic acid
CID 66873251
1-(3-chlorobenzoyl)-4-ethylpiperidine-4-carboxylic acid
CID 63124878
1-(3-chlorobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433186
tert-butyl N-[3-(pyrrolidine-1-carbonyl)phenyl]carbamate
CID 24540087
1-(cyclopropanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid
CID 171662768
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]benzoic acid
CID 53256165
N-[3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 33140395
tert-butyl formate;(3-chlorophenyl)-piperazin-1-ylmethanone
CID 174747134
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid
CID 172639068
tert-butyl N-[(1-benzoyl-4-fluoropiperidin-4-yl)methyl]carbamate
CID 67231354
tert-butyl N-[1-[4-[(3-chlorobenzoyl)amino]phenyl]cyclobutyl]carbamate
CID 138554710
(3-chlorophenyl)-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 110637923

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid?
The IUPAC name of 1-(3-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid (CID 171662763) is 1-(3-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)CCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(3-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid?
The InChIKey is RWAMGNFLYZHUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O5/c1-17(2,3)26-16(25)20-18(15(23)24)7-9-21(10-8-18)14(22)12-5-4-6-13(19)11-12/h4-6,11H,7-10H2,1-3H3,(H,20,25)(H,23,24).
What are the key properties of 1-(3-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid?
1-(3-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid has a molecular weight of 382.84 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid is sourced from PubChem (CID 171662763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).