cis-(1S,2R)-2-[cyclopropyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid

C9H13NO3 — CID 93311623

IUPACcis-(1S,2R)-2-[cyclopropyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(C(=O)[C@@H]1C[C@@H]1C(=O)O)C1CC1
InChIInChI=1S/C9H13NO3/c1-10(5-2-3-5)8(11)6-4-7(6)9(12)13/h5-7H,2-4H2,1H3,(H,12,13)/t6-,7+/m1/s1
InChIKeyGTWKAFFWQLIDSD-RQJHMYQMSA-N
MW183.21 g/mol
LogP0.33
Rot. Bonds3

About cis-(1S,2R)-2-[cyclopropyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[cyclopropyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 93311623) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is cis-(1S,2R)-2-[cyclopropyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[cyclopropyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID93311623
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namecis-(1S,2R)-2-[cyclopropyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(C(=O)[C@@H]1C[C@@H]1C(=O)O)C1CC1
InChIInChI=1S/C9H13NO3/c1-10(5-2-3-5)8(11)6-4-7(6)9(12)13/h5-7H,2-4H2,1H3,(H,12,13)/t6-,7+/m1/s1
InChIKeyGTWKAFFWQLIDSD-RQJHMYQMSA-N
XLogP0.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,2R)-2-[di(propan-2-yl)carbamoyl]-2-methylcyclopropane-1-carboxylic acid
CID 13756517
2-[1-Cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54874781
2-[Pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54875332
2-[Butyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54875517
2-[2-Methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54875561
2-[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55011122
2-[Methyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60890789
2-[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60948808
2-[Propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60948916
2-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 61603585
3-[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835048
3-[1-Cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835219

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[cyclopropyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[cyclopropyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 93311623) is cis-(1S,2R)-2-[cyclopropyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[cyclopropyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[cyclopropyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid is CN(C(=O)[C@@H]1C[C@@H]1C(=O)O)C1CC1.
What is the InChIKey of cis-(1S,2R)-2-[cyclopropyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is GTWKAFFWQLIDSD-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H13NO3/c1-10(5-2-3-5)8(11)6-4-7(6)9(12)13/h5-7H,2-4H2,1H3,(H,12,13)/t6-,7+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[cyclopropyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[cyclopropyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[cyclopropyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 93311623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).