methyl (3S)-1-[(4-acetamidophenyl)methyl]-3-methylpyrrolidine-3-carboxylate

C16H22N2O3 — CID 97160325

IUPACmethyl (3S)-1-[(4-acetamidophenyl)methyl]-3-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(C)CCN(Cc2ccc(NC(C)=O)cc2)C1
InChIInChI=1S/C16H22N2O3/c1-12(19)17-14-6-4-13(5-7-14)10-18-9-8-16(2,11-18)15(20)21-3/h4-7H,8-11H2,1-3H3,(H,17,19)/t16-/m0/s1
InChIKeyOKNNJRQGYGEMGD-INIZCTEOSA-N
MW290.36 g/mol
LogP2.03
Rot. Bonds4

About methyl (3S)-1-[(4-acetamidophenyl)methyl]-3-methylpyrrolidine-3-carboxylate

methyl (3S)-1-[(4-acetamidophenyl)methyl]-3-methylpyrrolidine-3-carboxylate (PubChem CID 97160325) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl (3S)-1-[(4-acetamidophenyl)methyl]-3-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[(4-acetamidophenyl)methyl]-3-methylpyrrolidine-3-carboxylate
PubChem CID97160325
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl (3S)-1-[(4-acetamidophenyl)methyl]-3-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(C)CCN(Cc2ccc(NC(C)=O)cc2)C1
InChIInChI=1S/C16H22N2O3/c1-12(19)17-14-6-4-13(5-7-14)10-18-9-8-16(2,11-18)15(20)21-3/h4-7H,8-11H2,1-3H3,(H,17,19)/t16-/m0/s1
InChIKeyOKNNJRQGYGEMGD-INIZCTEOSA-N
XLogP2.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150971
N-[4-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]phenyl]acetamide
CID 3793854
N-[4-[[(3S)-3-(ethoxymethyl)-3-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 135322598
N-[4-[(1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl)methyl]phenyl]acetamide
CID 134795564
methyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 97160611
1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064263
1-[[4-(hydrazinecarbonyl)phenyl]methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106322065
6-[(4-acetamidophenyl)methyl]-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45202277
N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]acetamide
CID 26458271
N-[4-[(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]acetamide
CID 169138122
N-[4-[[3-phenyl-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]acetamide
CID 167358492
N-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]acetamide;hydrochloride
CID 118025180

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(4-acetamidophenyl)methyl]-3-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[(4-acetamidophenyl)methyl]-3-methylpyrrolidine-3-carboxylate (CID 97160325) is methyl (3S)-1-[(4-acetamidophenyl)methyl]-3-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[(4-acetamidophenyl)methyl]-3-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[(4-acetamidophenyl)methyl]-3-methylpyrrolidine-3-carboxylate is COC(=O)[C@@]1(C)CCN(Cc2ccc(NC(C)=O)cc2)C1.
What is the InChIKey of methyl (3S)-1-[(4-acetamidophenyl)methyl]-3-methylpyrrolidine-3-carboxylate?
The InChIKey is OKNNJRQGYGEMGD-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(19)17-14-6-4-13(5-7-14)10-18-9-8-16(2,11-18)15(20)21-3/h4-7H,8-11H2,1-3H3,(H,17,19)/t16-/m0/s1.
What are the key properties of methyl (3S)-1-[(4-acetamidophenyl)methyl]-3-methylpyrrolidine-3-carboxylate?
methyl (3S)-1-[(4-acetamidophenyl)methyl]-3-methylpyrrolidine-3-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[(4-acetamidophenyl)methyl]-3-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 97160325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).