cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C14H16ClNO3 — CID 114091534

IUPACcis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO3/c1-14(2)10(11(14)13(18)19)12(17)16-7-8-3-5-9(15)6-4-8/h3-6,10-11H,7H2,1-2H3,(H,16,17)(H,18,19)/t10-,11+/m1/s1
InChIKeyYXHJHDIIAPZVKP-MNOVXSKESA-N
MW281.74 g/mol
LogP2.31
Rot. Bonds4

About cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 114091534) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID114091534
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Namecis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO3/c1-14(2)10(11(14)13(18)19)12(17)16-7-8-3-5-9(15)6-4-8/h3-6,10-11H,7H2,1-2H3,(H,16,17)(H,18,19)/t10-,11+/m1/s1
InChIKeyYXHJHDIIAPZVKP-MNOVXSKESA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835964
trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 52902154
cis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122099583
cis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 106384464
3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114331312
cis-(1S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122112666
3-[2-(3-chlorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837092
2-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60791872
2,2-dimethyl-3-[(5-methylfuran-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 64835246
2,2-dichloro-N-[(4-chlorophenyl)methyl]cyclopropane-1-carboxamide;ethane
CID 143534817
cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065323
1-amino-3-[(4-chlorophenyl)methyl]urea
CID 43163863

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 114091534) is cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is YXHJHDIIAPZVKP-MNOVXSKESA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-14(2)10(11(14)13(18)19)12(17)16-7-8-3-5-9(15)6-4-8/h3-6,10-11H,7H2,1-2H3,(H,16,17)(H,18,19)/t10-,11+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 281.74 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 114091534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).