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

C14H14N2O3 — CID 95388658

IUPACcis-(1S,3R)-3-[(3-cyanophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)Nc2cccc(C#N)c2)[C@@H]1C(=O)O
InChIInChI=1S/C14H14N2O3/c1-14(2)10(11(14)13(18)19)12(17)16-9-5-3-4-8(6-9)7-15/h3-6,10-11H,1-2H3,(H,16,17)(H,18,19)/t10-,11+/m0/s1
InChIKeyHIFMIVYBNMSUFQ-WDEREUQCSA-N
MW258.28 g/mol
LogP1.85
Rot. Bonds3

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

cis-(1S,3R)-3-[(3-cyanophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95388658) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(3-cyanophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(3-cyanophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95388658
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Namecis-(1S,3R)-3-[(3-cyanophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)Nc2cccc(C#N)c2)[C@@H]1C(=O)O
InChIInChI=1S/C14H14N2O3/c1-14(2)10(11(14)13(18)19)12(17)16-9-5-3-4-8(6-9)7-15/h3-6,10-11H,1-2H3,(H,16,17)(H,18,19)/t10-,11+/m0/s1
InChIKeyHIFMIVYBNMSUFQ-WDEREUQCSA-N
XLogP1.85
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 53368437
cis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95392149
trans-(1R,3R)-3-[[3-(carboxymethoxy)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390965
cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091670
S-methyl N-(3-cyanophenyl)carbamothioate
CID 134122988
trans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391295
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
trans-(1R,3R)-2,2-dimethyl-3-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95391491
cis-(1R,3S)-3-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065453
cis-(1R,3S)-3-[[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95858892
3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835964
cis-(1R,3S)-3-[(4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392204

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(3-cyanophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(3-cyanophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95388658) is cis-(1S,3R)-3-[(3-cyanophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(3-cyanophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(3-cyanophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)Nc2cccc(C#N)c2)[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,3R)-3-[(3-cyanophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is HIFMIVYBNMSUFQ-WDEREUQCSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-14(2)10(11(14)13(18)19)12(17)16-9-5-3-4-8(6-9)7-15/h3-6,10-11H,1-2H3,(H,16,17)(H,18,19)/t10-,11+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(3-cyanophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[(3-cyanophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(3-cyanophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95388658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).