methyl 3-[[(2-methylcyclopropyl)-phenylmethyl]carbamoyl]benzoate

C20H21NO3 — CID 86956101

IUPACmethyl 3-[[(2-methylcyclopropyl)-phenylmethyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(c2ccccc2)C2CC2C)c1
InChIInChI=1S/C20H21NO3/c1-13-11-17(13)18(14-7-4-3-5-8-14)21-19(22)15-9-6-10-16(12-15)20(23)24-2/h3-10,12-13,17-18H,11H2,1-2H3,(H,21,22)
InChIKeyIUOKZHCOTWWNMW-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.60
Rot. Bonds5

About methyl 3-[[(2-methylcyclopropyl)-phenylmethyl]carbamoyl]benzoate

methyl 3-[[(2-methylcyclopropyl)-phenylmethyl]carbamoyl]benzoate (PubChem CID 86956101) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl 3-[[(2-methylcyclopropyl)-phenylmethyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2-methylcyclopropyl)-phenylmethyl]carbamoyl]benzoate
PubChem CID86956101
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namemethyl 3-[[(2-methylcyclopropyl)-phenylmethyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(c2ccccc2)C2CC2C)c1
InChIInChI=1S/C20H21NO3/c1-13-11-17(13)18(14-7-4-3-5-8-14)21-19(22)15-9-6-10-16(12-15)20(23)24-2/h3-10,12-13,17-18H,11H2,1-2H3,(H,21,22)
InChIKeyIUOKZHCOTWWNMW-UHFFFAOYSA-N
XLogP3.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzamide
CID 86956050
N-[(2-methylcyclopropyl)-phenylmethyl]-3-nitrobenzamide
CID 86956169
methyl 3-(1-phenylpropylcarbamoyl)benzoate
CID 43911594
2-fluoro-N-[(2-methylcyclopropyl)-phenylmethyl]benzamide
CID 86956041
4-(difluoromethylsulfonyl)-N-[(2-methylcyclopropyl)-phenylmethyl]benzamide
CID 86956089
methyl 3-(benzamidocarbamoyl)benzoate
CID 17175438
5-chloro-N-[(2-methylcyclopropyl)-phenylmethyl]furan-2-carboxamide
CID 86956112
methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate
CID 42929266
CID 70265363
CID 70265363
CID 159558349
CID 159558349
2-[3-(difluoromethoxy)phenyl]-N-[(2-methylcyclopropyl)-phenylmethyl]acetamide
CID 86956057
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2-methylcyclopropyl)-phenylmethyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[(2-methylcyclopropyl)-phenylmethyl]carbamoyl]benzoate (CID 86956101) is methyl 3-[[(2-methylcyclopropyl)-phenylmethyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[(2-methylcyclopropyl)-phenylmethyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[(2-methylcyclopropyl)-phenylmethyl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)NC(c2ccccc2)C2CC2C)c1.
What is the InChIKey of methyl 3-[[(2-methylcyclopropyl)-phenylmethyl]carbamoyl]benzoate?
The InChIKey is IUOKZHCOTWWNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13-11-17(13)18(14-7-4-3-5-8-14)21-19(22)15-9-6-10-16(12-15)20(23)24-2/h3-10,12-13,17-18H,11H2,1-2H3,(H,21,22).
What are the key properties of methyl 3-[[(2-methylcyclopropyl)-phenylmethyl]carbamoyl]benzoate?
methyl 3-[[(2-methylcyclopropyl)-phenylmethyl]carbamoyl]benzoate has a molecular weight of 323.39 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2-methylcyclopropyl)-phenylmethyl]carbamoyl]benzoate is sourced from PubChem (CID 86956101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).