1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid

C22H31N3O5 — CID 28959506

IUPAC1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)Nc2ccccc2)C[C@@H]1CCN1CCC(C(=O)O)CC1
InChIInChI=1S/C22H31N3O5/c26-20(27)14-17-9-13-25(22(30)23-19-4-2-1-3-5-19)15-18(17)8-12-24-10-6-16(7-11-24)21(28)29/h1-5,16-18H,6-15H2,(H,23,30)(H,26,27)(H,28,29)/t17-,18-/m0/s1
InChIKeyXNOLTPKHNAWFLO-ROUUACIJSA-N
MW417.51 g/mol
LogP2.82
Rot. Bonds7

About 1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid

1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid (PubChem CID 28959506) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid
PubChem CID28959506
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)Nc2ccccc2)C[C@@H]1CCN1CCC(C(=O)O)CC1
InChIInChI=1S/C22H31N3O5/c26-20(27)14-17-9-13-25(22(30)23-19-4-2-1-3-5-19)15-18(17)8-12-24-10-6-16(7-11-24)21(28)29/h1-5,16-18H,6-15H2,(H,23,30)(H,26,27)(H,28,29)/t17-,18-/m0/s1
InChIKeyXNOLTPKHNAWFLO-ROUUACIJSA-N
XLogP2.82
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 25313090
2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
CID 28959550
2-[(3S,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
CID 162813269
3-ethyl-4-hydroxy-N-phenylpiperidine-1-carboxamide
CID 114510061
2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 74577041
2-[(3R,4S)-1-(propan-2-ylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 28960075
1-[[4-(3-phenylpropyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122078818
2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313352
1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 2113074
2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313308
4-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 17474266
1-[(4-bromophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43318514

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid (CID 28959506) is 1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid is O=C(O)C[C@@H]1CCN(C(=O)Nc2ccccc2)C[C@@H]1CCN1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid?
The InChIKey is XNOLTPKHNAWFLO-ROUUACIJSA-N. The full InChI is InChI=1S/C22H31N3O5/c26-20(27)14-17-9-13-25(22(30)23-19-4-2-1-3-5-19)15-18(17)8-12-24-10-6-16(7-11-24)21(28)29/h1-5,16-18H,6-15H2,(H,23,30)(H,26,27)(H,28,29)/t17-,18-/m0/s1.
What are the key properties of 1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid?
1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid has a molecular weight of 417.51 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 28959506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).