(2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide

C17H17NO3 — CID 135481416

IUPAC(2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide
SMILESCOc1ccc([C@H]2O[C@H]2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C17H17NO3/c1-20-14-9-7-13(8-10-14)15-16(21-15)17(19)18-11-12-5-3-2-4-6-12/h2-10,15-16H,11H2,1H3,(H,18,19)/t15-,16-/m1/s1
InChIKeyFTDGXUJTCDGDKE-HZPDHXFCSA-N
MW283.33 g/mol
LogP2.45
Rot. Bonds5

About (2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide

(2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide (PubChem CID 135481416) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide
PubChem CID135481416
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide
SMILESCOc1ccc([C@H]2O[C@H]2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C17H17NO3/c1-20-14-9-7-13(8-10-14)15-16(21-15)17(19)18-11-12-5-3-2-4-6-12/h2-10,15-16H,11H2,1H3,(H,18,19)/t15-,16-/m1/s1
InChIKeyFTDGXUJTCDGDKE-HZPDHXFCSA-N
XLogP2.45
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-(4-methoxyphenyl)-N-methyloxirane-2-carboxamide
CID 57212777
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
N-ethyl-3-phenyloxirane-2-carboxamide
CID 130023918
N-[(3-chlorophenyl)methyl]-3-phenyloxirane-2-carboxamide
CID 134349573
N-[(4-methoxyphenyl)methyl]-9H-xanthene-9-carboxamide
CID 669611
N-benzyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109695
potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 139621521
potassium (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 23702120
trans-(1R,2R)-N-[2-(benzylamino)-2-oxoethyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 94824020
trans-(1S,2S)-N-[2-(benzylamino)-2-oxoethyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 94824019
2-N-[(4-methoxyphenyl)methyl]-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109136562
(1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124578062

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide?
The IUPAC name of (2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide (CID 135481416) is (2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide.
What is the SMILES notation for (2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide?
The canonical SMILES for (2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide is COc1ccc([C@H]2O[C@H]2C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide?
The InChIKey is FTDGXUJTCDGDKE-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H17NO3/c1-20-14-9-7-13(8-10-14)15-16(21-15)17(19)18-11-12-5-3-2-4-6-12/h2-10,15-16H,11H2,1H3,(H,18,19)/t15-,16-/m1/s1.
What are the key properties of (2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide?
(2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide has a molecular weight of 283.33 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide is sourced from PubChem (CID 135481416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).