cis-(1R,3S)-3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid

C20H26N2O5 — CID 120677745

IUPACcis-(1R,3S)-3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)C1CCCN(C(=O)COc2ccccc2)C1
InChIInChI=1S/C20H26N2O5/c23-18(13-27-17-6-2-1-3-7-17)22-10-4-5-15(12-22)19(24)21-16-9-8-14(11-16)20(25)26/h1-3,6-7,14-16H,4-5,8-13H2,(H,21,24)(H,25,26)/t14-,15?,16+/m1/s1
InChIKeyUBUOSHOTGIIXGM-TUOGLVOQSA-N
MW374.44 g/mol
LogP1.67
Rot. Bonds6

About cis-(1R,3S)-3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120677745) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120677745
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Namecis-(1R,3S)-3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)C1CCCN(C(=O)COc2ccccc2)C1
InChIInChI=1S/C20H26N2O5/c23-18(13-27-17-6-2-1-3-7-17)22-10-4-5-15(12-22)19(24)21-16-9-8-14(11-16)20(25)26/h1-3,6-7,14-16H,4-5,8-13H2,(H,21,24)(H,25,26)/t14-,15?,16+/m1/s1
InChIKeyUBUOSHOTGIIXGM-TUOGLVOQSA-N
XLogP1.67
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-3-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120674902
3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]butanoic acid
CID 119347944
N-(2-amino-2-methylpropyl)-1-(2-phenoxyacetyl)piperidine-3-carboxamide;hydrochloride
CID 119626264
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
cis-(1S,3R)-3-[(1-butanoylpiperidine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120675880
1-(2-phenoxyacetyl)-N-(pyrrolidin-2-ylmethyl)piperidine-3-carboxamide
CID 119510299
(3R)-1-[2-(4-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257542
(3S)-N-[2-(cyclopropylamino)-2-oxoethyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 52504687
4-[(1-benzoylpiperidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119229696
N-[2-oxo-2-[[(3R)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]amino]ethyl]cyclopentanecarboxamide
CID 100747142
1-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone;hydrochloride
CID 119543096
1-[2-(4-propoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 45429347

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120677745) is cis-(1R,3S)-3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid is O=C(N[C@H]1CC[C@@H](C(=O)O)C1)C1CCCN(C(=O)COc2ccccc2)C1.
What is the InChIKey of cis-(1R,3S)-3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is UBUOSHOTGIIXGM-TUOGLVOQSA-N. The full InChI is InChI=1S/C20H26N2O5/c23-18(13-27-17-6-2-1-3-7-17)22-10-4-5-15(12-22)19(24)21-16-9-8-14(11-16)20(25)26/h1-3,6-7,14-16H,4-5,8-13H2,(H,21,24)(H,25,26)/t14-,15?,16+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120677745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).