methyl 2-[2-[[(R)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]benzoate

C20H18N2O3 — CID 99842512

IUPACmethyl 2-[2-[[(R)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](C#N)C1CC1
InChIInChI=1S/C20H18N2O3/c1-25-20(24)17-9-5-3-7-15(17)14-6-2-4-8-16(14)19(23)22-18(12-21)13-10-11-13/h2-9,13,18H,10-11H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyJGFYMQMOPIKNIV-SFHVURJKSA-N
MW334.38 g/mol
LogP3.17
Rot. Bonds5

About methyl 2-[2-[[(R)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]benzoate

methyl 2-[2-[[(R)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]benzoate (PubChem CID 99842512) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl 2-[2-[[(R)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[[(R)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]benzoate
PubChem CID99842512
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Namemethyl 2-[2-[[(R)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](C#N)C1CC1
InChIInChI=1S/C20H18N2O3/c1-25-20(24)17-9-5-3-7-15(17)14-6-2-4-8-16(14)19(23)22-18(12-21)13-10-11-13/h2-9,13,18H,10-11H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyJGFYMQMOPIKNIV-SFHVURJKSA-N
XLogP3.17
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[cyano(cyclohexyl)methyl]benzamide
CID 61124389
N-[cyano(cyclopropyl)methyl]-4-methoxybenzamide
CID 63820678
5-chloro-N-[cyano(cyclopropyl)methyl]-2-iodobenzamide
CID 113233627
N-[cyano(cyclopropyl)methyl]-2-(4-methylphenyl)acetamide
CID 63821795
2-(4-chlorophenyl)-N-[cyano(cyclopropyl)methyl]acetamide
CID 63822496
2-bromo-N-[cyano(cyclopropyl)methyl]furan-3-carboxamide
CID 106852140
2-chloro-N-[cyano(cyclopropyl)methyl]-4-fluorobenzamide
CID 63821612
N-[(S)-cyano(cyclopropyl)methyl]-2-methylpropanamide
CID 170087415
methyl 2-[(1R)-1-cyanoethyl]benzoate
CID 146001416
N-[cyano(cyclohexyl)methyl]-2-fluoro-6-methoxybenzamide
CID 65434785
N-[cyano(cyclopropyl)methyl]-3-methylsulfonylbenzamide
CID 63822853
methyl 2-(2-chlorophenyl)benzoate
CID 1393589

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(R)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]benzoate?
The IUPAC name of methyl 2-[2-[[(R)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]benzoate (CID 99842512) is methyl 2-[2-[[(R)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[2-[[(R)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[2-[[(R)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](C#N)C1CC1.
What is the InChIKey of methyl 2-[2-[[(R)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]benzoate?
The InChIKey is JGFYMQMOPIKNIV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-25-20(24)17-9-5-3-7-15(17)14-6-2-4-8-16(14)19(23)22-18(12-21)13-10-11-13/h2-9,13,18H,10-11H2,1H3,(H,22,23)/t18-/m0/s1.
What are the key properties of methyl 2-[2-[[(R)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]benzoate?
methyl 2-[2-[[(R)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]benzoate has a molecular weight of 334.38 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[(R)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]benzoate is sourced from PubChem (CID 99842512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).