(3R,4R)-1-[2-[benzyl(methyl)amino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

C18H26N2O3 — CID 133128846

IUPAC(3R,4R)-1-[2-[benzyl(methyl)amino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@H]1CN(C(=O)CN(C)Cc2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C18H26N2O3/c1-13(2)15-10-20(11-16(15)18(22)23)17(21)12-19(3)9-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,22,23)/t15-,16+/m1/s1
InChIKeyOVYVLBSQMUNYMW-CVEARBPZSA-N
MW318.42 g/mol
LogP1.93
Rot. Bonds6

About (3R,4R)-1-[2-[benzyl(methyl)amino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3R,4R)-1-[2-[benzyl(methyl)amino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 133128846) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (3R,4R)-1-[2-[benzyl(methyl)amino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[2-[benzyl(methyl)amino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID133128846
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(3R,4R)-1-[2-[benzyl(methyl)amino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@H]1CN(C(=O)CN(C)Cc2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C18H26N2O3/c1-13(2)15-10-20(11-16(15)18(22)23)17(21)12-19(3)9-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,22,23)/t15-,16+/m1/s1
InChIKeyOVYVLBSQMUNYMW-CVEARBPZSA-N
XLogP1.93
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[benzyl(methyl)amino]ethanone
CID 120749378
(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67998457
1-[2-[benzyl(methyl)amino]acetyl]piperidin-4-one
CID 60683935
(3S,4R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70757310
2-[benzyl(methyl)amino]-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 97069110
1-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123873
1-(2,6-dimethylmorpholin-4-yl)-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 86911554
(6S)-6-benzyl-4-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]piperazin-2-one
CID 137344270
1-(3,5-dimethylpiperidin-1-yl)-2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethanone
CID 60502308
3-[benzyl(methyl)amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014307
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone
CID 124689387
4-[(2R)-1-hydroxypropan-2-yl]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 141213122

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-[benzyl(methyl)amino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[2-[benzyl(methyl)amino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 133128846) is (3R,4R)-1-[2-[benzyl(methyl)amino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[2-[benzyl(methyl)amino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[2-[benzyl(methyl)amino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)[C@H]1CN(C(=O)CN(C)Cc2ccccc2)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4R)-1-[2-[benzyl(methyl)amino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is OVYVLBSQMUNYMW-CVEARBPZSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13(2)15-10-20(11-16(15)18(22)23)17(21)12-19(3)9-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,22,23)/t15-,16+/m1/s1.
What are the key properties of (3R,4R)-1-[2-[benzyl(methyl)amino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-[2-[benzyl(methyl)amino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 318.42 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-[benzyl(methyl)amino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133128846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).