cis-(1R,3S)-3-[(2-chloro-6-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C14H16ClNO3 — CID 114092541

IUPACcis-(1R,3S)-3-[(2-chloro-6-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1cccc(Cl)c1NC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C14H16ClNO3/c1-7-5-4-6-8(15)11(7)16-12(17)9-10(13(18)19)14(9,2)3/h4-6,9-10H,1-3H3,(H,16,17)(H,18,19)/t9-,10+/m1/s1
InChIKeyMJHPSHBTAMGFIQ-ZJUUUORDSA-N
MW281.74 g/mol
LogP2.94
Rot. Bonds3

About cis-(1R,3S)-3-[(2-chloro-6-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[(2-chloro-6-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 114092541) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(2-chloro-6-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(2-chloro-6-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID114092541
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Namecis-(1R,3S)-3-[(2-chloro-6-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1cccc(Cl)c1NC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C14H16ClNO3/c1-7-5-4-6-8(15)11(7)16-12(17)9-10(13(18)19)14(9,2)3/h4-6,9-10H,1-3H3,(H,16,17)(H,18,19)/t9-,10+/m1/s1
InChIKeyMJHPSHBTAMGFIQ-ZJUUUORDSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-3-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64837081
cis-(1R,3S)-3-[(2,6-dibromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114093278
2-[(2-chloro-6-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 66252015
3-[(3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 53368437
(1R,2S,3S,4R)-3-[(2-chloro-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 129434492
N-(2,6-dichlorophenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 580436
3-[(2,4-dichlorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834801
3-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 104722402
cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091670
2,6-dichloro-N-(2-chloro-6-methylphenyl)benzamide
CID 4548334
3-[(2-chloro-6-methylphenyl)carbamoyl]benzoic acid
CID 66254685
3-[(3-carbamoyl-4-chlorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56761209

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(2-chloro-6-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(2-chloro-6-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 114092541) is cis-(1R,3S)-3-[(2-chloro-6-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(2-chloro-6-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(2-chloro-6-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1cccc(Cl)c1NC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1R,3S)-3-[(2-chloro-6-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is MJHPSHBTAMGFIQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-7-5-4-6-8(15)11(7)16-12(17)9-10(13(18)19)14(9,2)3/h4-6,9-10H,1-3H3,(H,16,17)(H,18,19)/t9-,10+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(2-chloro-6-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[(2-chloro-6-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 281.74 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(2-chloro-6-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 114092541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).