cis-(1S,2R)-2-[(2-hydroxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid

C13H15NO4 — CID 93379347

IUPACcis-(1S,2R)-2-[(2-hydroxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1ccccc1O)C(=O)[C@@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C13H15NO4/c1-14(7-8-4-2-3-5-11(8)15)12(16)9-6-10(9)13(17)18/h2-5,9-10,15H,6-7H2,1H3,(H,17,18)/t9-,10+/m1/s1
InChIKeyOTWNDXTWODGLKE-ZJUUUORDSA-N
MW249.27 g/mol
LogP1.07
Rot. Bonds4

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

cis-(1S,2R)-2-[(2-hydroxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 93379347) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(2-hydroxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(2-hydroxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID93379347
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namecis-(1S,2R)-2-[(2-hydroxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1ccccc1O)C(=O)[C@@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C13H15NO4/c1-14(7-8-4-2-3-5-11(8)15)12(16)9-6-10(9)13(17)18/h2-5,9-10,15H,6-7H2,1H3,(H,17,18)/t9-,10+/m1/s1
InChIKeyOTWNDXTWODGLKE-ZJUUUORDSA-N
XLogP1.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-2-[(2,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 114091785
cis-(1S,2R)-2-[benzyl(propan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93320338
2-[(2-methoxyphenyl)methyl-methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103977987
cis-(1S,2R)-2-[(3-methoxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 93376998
N-[(2-hydroxyphenyl)methyl]-N-methyl-4-(propylamino)oxolane-3-carboxamide
CID 66254812
2-[(3-cyanophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54875201
2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60948397
1-N-benzyl-2-N-(2,6-diethylphenyl)-1-N-methylcyclopropane-1,2-dicarboxamide
CID 109135803
2-[benzyl(methyl)amino]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
CID 86861731
acetic acid;copper;2-[[[(1S,2S)-2-[(2-hydroxyphenyl)methyl-methylamino]cyclohexyl]-methylamino]methyl]phenol
CID 11496596
2-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
CID 60809822
trans-(1S,3S)-3-[(2-fluorophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124557491

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(2-hydroxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(2-hydroxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 93379347) is cis-(1S,2R)-2-[(2-hydroxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(2-hydroxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(2-hydroxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid is CN(Cc1ccccc1O)C(=O)[C@@H]1C[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[(2-hydroxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is OTWNDXTWODGLKE-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H15NO4/c1-14(7-8-4-2-3-5-11(8)15)12(16)9-6-10(9)13(17)18/h2-5,9-10,15H,6-7H2,1H3,(H,17,18)/t9-,10+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(2-hydroxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[(2-hydroxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(2-hydroxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 93379347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).