cis-(1S,2R)-2-[1-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid

C14H16ClNO3 — CID 114091892

IUPACcis-(1S,2R)-2-[1-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(Cc1cccc(Cl)c1)NC(=O)[C@@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C14H16ClNO3/c1-8(5-9-3-2-4-10(15)6-9)16-13(17)11-7-12(11)14(18)19/h2-4,6,8,11-12H,5,7H2,1H3,(H,16,17)(H,18,19)/t8?,11-,12+/m1/s1
InChIKeyWKBWFXQBGCEGQK-HXBSPLPWSA-N
MW281.74 g/mol
LogP2.11
Rot. Bonds5

About cis-(1S,2R)-2-[1-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[1-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 114091892) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is cis-(1S,2R)-2-[1-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[1-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID114091892
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Namecis-(1S,2R)-2-[1-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(Cc1cccc(Cl)c1)NC(=O)[C@@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C14H16ClNO3/c1-8(5-9-3-2-4-10(15)6-9)16-13(17)11-7-12(11)14(18)19/h2-4,6,8,11-12H,5,7H2,1H3,(H,16,17)(H,18,19)/t8?,11-,12+/m1/s1
InChIKeyWKBWFXQBGCEGQK-HXBSPLPWSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1R,2R)-N-[2-[[(2R)-1-(3-chlorophenyl)propan-2-yl]amino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 124838795
2-[1-(4-bromophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54867930
N-[1-(3-chlorophenyl)propan-2-yl]pyrrolidine-3-carboxamide
CID 63006245
trans-(1R,2R)-2-[[(2R)-1-(6-methoxynaphthalen-2-yl)propan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 167774325
(E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid
CID 54867885
1-N-butan-2-yl-2-N-(3-chlorophenyl)cyclopropane-1,2-dicarboxamide
CID 109131711
N-[1-(3-chlorophenyl)propan-2-yl]-2-(methylamino)propanamide
CID 62637658
N-[1-(3-chlorophenyl)propan-2-yl]-2-(propan-2-ylamino)acetamide
CID 60843071
(1S,6R)-6-(1-phenylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962407
(2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid
CID 122038931
2-[1-(3-bromo-4-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977411
(3R)-N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 51726227

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[1-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[1-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid (CID 114091892) is cis-(1S,2R)-2-[1-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[1-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[1-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid is CC(Cc1cccc(Cl)c1)NC(=O)[C@@H]1C[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[1-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is WKBWFXQBGCEGQK-HXBSPLPWSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-8(5-9-3-2-4-10(15)6-9)16-13(17)11-7-12(11)14(18)19/h2-4,6,8,11-12H,5,7H2,1H3,(H,16,17)(H,18,19)/t8?,11-,12+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[1-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[1-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 281.74 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[1-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114091892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).