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

C21H28N2O5 — CID 120674902

IUPACcis-(1S,3R)-3-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@@H]1CC[C@H](C(=O)O)C1)C1CCCN(C(=O)CCOc2ccccc2)C1
InChIInChI=1S/C21H28N2O5/c24-19(10-12-28-18-6-2-1-3-7-18)23-11-4-5-16(14-23)20(25)22-17-9-8-15(13-17)21(26)27/h1-3,6-7,15-17H,4-5,8-14H2,(H,22,25)(H,26,27)/t15-,16?,17+/m0/s1
InChIKeyAFYVOUVIWPQJPF-RPCGPGEBSA-N
MW388.46 g/mol
LogP2.06
Rot. Bonds7

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

cis-(1S,3R)-3-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120674902) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120674902
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namecis-(1S,3R)-3-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@@H]1CC[C@H](C(=O)O)C1)C1CCCN(C(=O)CCOc2ccccc2)C1
InChIInChI=1S/C21H28N2O5/c24-19(10-12-28-18-6-2-1-3-7-18)23-11-4-5-16(14-23)20(25)22-17-9-8-15(13-17)21(26)27/h1-3,6-7,15-17H,4-5,8-14H2,(H,22,25)(H,26,27)/t15-,16?,17+/m0/s1
InChIKeyAFYVOUVIWPQJPF-RPCGPGEBSA-N
XLogP2.06
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,3S)-3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677745
(3S)-N-[2-(cyclopropylamino)-2-oxoethyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 52504687
N-(2-ethylcyclohexyl)-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 60553205
N-methoxy-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 60562165
cis-(1S,3R)-3-[(1-butanoylpiperidine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120675880
N-(2-amino-2-methylpropyl)-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 119629786
(2R)-1-[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371132
1-[3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 56512509
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide;hydrochloride
CID 120945996
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 55993927
2-[2-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119242294
(3R)-1-[3-(4-chlorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 129382420

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120674902) is cis-(1S,3R)-3-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid is O=C(N[C@@H]1CC[C@H](C(=O)O)C1)C1CCCN(C(=O)CCOc2ccccc2)C1.
What is the InChIKey of cis-(1S,3R)-3-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is AFYVOUVIWPQJPF-RPCGPGEBSA-N. The full InChI is InChI=1S/C21H28N2O5/c24-19(10-12-28-18-6-2-1-3-7-18)23-11-4-5-16(14-23)20(25)22-17-9-8-15(13-17)21(26)27/h1-3,6-7,15-17H,4-5,8-14H2,(H,22,25)(H,26,27)/t15-,16?,17+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 388.46 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120674902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).