3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycarbonylpiperidin-1-yl]piperidine-2-carboxylic acid

C30H38FN3O6 — CID 118007669

IUPAC3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycarbonylpiperidin-1-yl]piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCN(C2CNC(C(=O)O)C(c3ccc(F)cc3)C2)CC1C(=O)OCc1ccccc1
InChIInChI=1S/C30H38FN3O6/c1-30(2,3)40-29(38)33-25-13-14-34(17-24(25)28(37)39-18-19-7-5-4-6-8-19)22-15-23(26(27(35)36)32-16-22)20-9-11-21(31)12-10-20/h4-12,22-26,32H,13-18H2,1-3H3,(H,33,38)(H,35,36)
InChIKeyDQMVQZGJIGHNFI-UHFFFAOYSA-N
MW555.65 g/mol
LogP3.68
Rot. Bonds7

About 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycarbonylpiperidin-1-yl]piperidine-2-carboxylic acid

3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycarbonylpiperidin-1-yl]piperidine-2-carboxylic acid (PubChem CID 118007669) has the molecular formula C30H38FN3O6 and a molecular weight of 555.65 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycarbonylpiperidin-1-yl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycarbonylpiperidin-1-yl]piperidine-2-carboxylic acid
PubChem CID118007669
Molecular FormulaC30H38FN3O6
Molecular Weight555.65 g/mol
Exact Mass555.27
IUPAC Name3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycarbonylpiperidin-1-yl]piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCN(C2CNC(C(=O)O)C(c3ccc(F)cc3)C2)CC1C(=O)OCc1ccccc1
InChIInChI=1S/C30H38FN3O6/c1-30(2,3)40-29(38)33-25-13-14-34(17-24(25)28(37)39-18-19-7-5-4-6-8-19)22-15-23(26(27(35)36)32-16-22)20-9-11-21(31)12-10-20/h4-12,22-26,32H,13-18H2,1-3H3,(H,33,38)(H,35,36)
InChIKeyDQMVQZGJIGHNFI-UHFFFAOYSA-N
XLogP3.68
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycarbonylpiperidin-1-yl]piperidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-2-carboxylate;hydrochloride
CID 118007664
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
1-O-benzyl 2-O-[2-[4-(ethoxycarbonylamino)phenyl]-2-oxoethyl] 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-1,2-dicarboxylate
CID 122531902
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 174995005
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 142425798
cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 11654280
tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
CID 101043563
benzyl N-[3,5-difluoro-4-[(1S,5R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]carbamate
CID 11340122
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783
tert-butyl N-[4-(4-fluorophenyl)piperidin-3-yl]carbamate
CID 122360424
benzene;(4-fluorophenyl)methyl (2R)-2-phenylcyclobutane-1-carboxylate;formic acid
CID 145368277
[(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate
CID 87623364

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycarbonylpiperidin-1-yl]piperidine-2-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycarbonylpiperidin-1-yl]piperidine-2-carboxylic acid (CID 118007669) is 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycarbonylpiperidin-1-yl]piperidine-2-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycarbonylpiperidin-1-yl]piperidine-2-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycarbonylpiperidin-1-yl]piperidine-2-carboxylic acid is CC(C)(C)OC(=O)NC1CCN(C2CNC(C(=O)O)C(c3ccc(F)cc3)C2)CC1C(=O)OCc1ccccc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycarbonylpiperidin-1-yl]piperidine-2-carboxylic acid?
The InChIKey is DQMVQZGJIGHNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O6/c1-30(2,3)40-29(38)33-25-13-14-34(17-24(25)28(37)39-18-19-7-5-4-6-8-19)22-15-23(26(27(35)36)32-16-22)20-9-11-21(31)12-10-20/h4-12,22-26,32H,13-18H2,1-3H3,(H,33,38)(H,35,36).
What are the key properties of 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycarbonylpiperidin-1-yl]piperidine-2-carboxylic acid?
3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycarbonylpiperidin-1-yl]piperidine-2-carboxylic acid has a molecular weight of 555.65 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycarbonylpiperidin-1-yl]piperidine-2-carboxylic acid is sourced from PubChem (CID 118007669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).