cis-(1S,3R)-3-[2-(2-chlorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid

C16H20ClNO4 — CID 120674776

IUPACcis-(1S,3R)-3-[2-(2-chlorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid
SMILESCCC(Oc1ccccc1Cl)C(=O)N[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C16H20ClNO4/c1-2-13(22-14-6-4-3-5-12(14)17)15(19)18-11-8-7-10(9-11)16(20)21/h3-6,10-11,13H,2,7-9H2,1H3,(H,18,19)(H,20,21)/t10-,11+,13?/m0/s1
InChIKeyPJAVTULSMOOUFA-VUDPYIQVSA-N
MW325.79 g/mol
LogP2.87
Rot. Bonds6

About cis-(1S,3R)-3-[2-(2-chlorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[2-(2-chlorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid (PubChem CID 120674776) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is cis-(1S,3R)-3-[2-(2-chlorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[2-(2-chlorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid
PubChem CID120674776
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Namecis-(1S,3R)-3-[2-(2-chlorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid
SMILESCCC(Oc1ccccc1Cl)C(=O)N[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C16H20ClNO4/c1-2-13(22-14-6-4-3-5-12(14)17)15(19)18-11-8-7-10(9-11)16(20)21/h3-6,10-11,13H,2,7-9H2,1H3,(H,18,19)(H,20,21)/t10-,11+,13?/m0/s1
InChIKeyPJAVTULSMOOUFA-VUDPYIQVSA-N
XLogP2.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,3S)-3-[2-(2-chlorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid
CID 120677226
2-(2-chlorophenoxy)-N-(2-methylpiperidin-4-yl)butanamide
CID 120597947
2-(2-chlorophenoxy)-N-piperidin-4-ylbutanamide;hydrochloride
CID 119389291
2-(2-chlorophenoxy)-N-(1-methyl-6-oxopiperidin-3-yl)butanamide
CID 71863347
(2S)-N-cyclopropyl-2-(2-methoxyphenoxy)butanamide
CID 9172668
2-(2-chlorophenoxy)-N-(cyclohexylmethyl)butanamide
CID 133239958
2-(2-chlorophenoxy)butanoyl chloride
CID 13239462
(2R)-N-[(2S)-butan-2-yl]-2-(2-chlorophenoxy)butanamide
CID 38013268
4-[2-(2-chlorophenoxy)butanoylamino]butanoic acid
CID 119352786
2-(2-chlorophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119562993
cis-(1S,3R)-3-[[2-(2-methoxyphenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675040
2-(2-chlorophenoxy)-N-[2-(2-chlorophenoxy)ethyl]butanamide
CID 133239938

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[2-(2-chlorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[2-(2-chlorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid (CID 120674776) is cis-(1S,3R)-3-[2-(2-chlorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[2-(2-chlorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[2-(2-chlorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid is CCC(Oc1ccccc1Cl)C(=O)N[C@@H]1CC[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1S,3R)-3-[2-(2-chlorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is PJAVTULSMOOUFA-VUDPYIQVSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-2-13(22-14-6-4-3-5-12(14)17)15(19)18-11-8-7-10(9-11)16(20)21/h3-6,10-11,13H,2,7-9H2,1H3,(H,18,19)(H,20,21)/t10-,11+,13?/m0/s1.
What are the key properties of cis-(1S,3R)-3-[2-(2-chlorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[2-(2-chlorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 325.79 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[2-(2-chlorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120674776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).