2-[(3R,4S)-1-(phenylcarbamoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid

C21H31N3O3 — CID 28959759

IUPAC2-[(3R,4S)-1-(phenylcarbamoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)Nc2ccccc2)C[C@@H]1CCN1CCCCC1
InChIInChI=1S/C21H31N3O3/c25-20(26)15-17-10-14-24(21(27)22-19-7-3-1-4-8-19)16-18(17)9-13-23-11-5-2-6-12-23/h1,3-4,7-8,17-18H,2,5-6,9-16H2,(H,22,27)(H,25,26)/t17-,18-/m0/s1
InChIKeyYZOGBVXVLPWODC-ROUUACIJSA-N
MW373.50 g/mol
LogP3.51
Rot. Bonds6

About 2-[(3R,4S)-1-(phenylcarbamoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(phenylcarbamoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid (PubChem CID 28959759) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(phenylcarbamoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(phenylcarbamoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
PubChem CID28959759
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name2-[(3R,4S)-1-(phenylcarbamoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)Nc2ccccc2)C[C@@H]1CCN1CCCCC1
InChIInChI=1S/C21H31N3O3/c25-20(26)15-17-10-14-24(21(27)22-19-7-3-1-4-8-19)16-18(17)9-13-23-11-5-2-6-12-23/h1,3-4,7-8,17-18H,2,5-6,9-16H2,(H,22,27)(H,25,26)/t17-,18-/m0/s1
InChIKeyYZOGBVXVLPWODC-ROUUACIJSA-N
XLogP3.51
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 2973554
1-p-Tolylcarbamoyl-piperidine-3-carboxylic acid
CID 3153620
4-(3-methylpiperidine-1-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 4783299
1-(Phenylcarbamoyl)piperidine-4-carboxylic acid
CID 2113075
1-(Phenylcarbamoyl)piperidine-3-carboxylic acid
CID 16226941
2-[(3R,4S)-1-[(4-fluorophenyl)carbamoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
CID 28959762
4-(3,5-dimethylpiperidine-1-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 24981652
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
CID 25313370
1-[1-(Phenylcarbamoyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 9397024
2-[(3R,4S)-3-ethyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
CID 11912405
Ethyl 1-[1-(phenylcarbamoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 24981764
2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313359

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(phenylcarbamoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(phenylcarbamoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid (CID 28959759) is 2-[(3R,4S)-1-(phenylcarbamoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(phenylcarbamoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(phenylcarbamoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)Nc2ccccc2)C[C@@H]1CCN1CCCCC1.
What is the InChIKey of 2-[(3R,4S)-1-(phenylcarbamoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The InChIKey is YZOGBVXVLPWODC-ROUUACIJSA-N. The full InChI is InChI=1S/C21H31N3O3/c25-20(26)15-17-10-14-24(21(27)22-19-7-3-1-4-8-19)16-18(17)9-13-23-11-5-2-6-12-23/h1,3-4,7-8,17-18H,2,5-6,9-16H2,(H,22,27)(H,25,26)/t17-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(phenylcarbamoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(phenylcarbamoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid has a molecular weight of 373.50 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(phenylcarbamoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).