(3S,4R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]-4-phenylpyrrolidine-3-carboxylic acid

C17H24N2O4 — CID 70757310

IUPAC(3S,4R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCOCCN(C)CC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1
InChIInChI=1S/C17H24N2O4/c1-18(8-9-23-2)12-16(20)19-10-14(15(11-19)17(21)22)13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
InChIKeySITCBEGGIUCMIS-LSDHHAIUSA-N
MW320.39 g/mol
LogP0.89
Rot. Bonds7

About (3S,4R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]-4-phenylpyrrolidine-3-carboxylic acid

(3S,4R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 70757310) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3S,4R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID70757310
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name(3S,4R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCOCCN(C)CC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1
InChIInChI=1S/C17H24N2O4/c1-18(8-9-23-2)12-16(20)19-10-14(15(11-19)17(21)22)13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
InChIKeySITCBEGGIUCMIS-LSDHHAIUSA-N
XLogP0.89
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-2-[2-methoxyethyl(methyl)amino]ethanone
CID 134705982
(3S,4R)-4-(4-fluorophenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 70747428
(3S,4R)-4-(4-fluorophenyl)-1-[2-(N-methylanilino)acetyl]pyrrolidine-3-carboxylic acid
CID 70707609
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[methyl(propyl)amino]ethanone
CID 120742297
(3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 72870647
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133129117
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[benzyl(methyl)amino]ethanone
CID 120749378
(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 166299597
(3S,4R)-1-[2-[cyclopentyl(methyl)amino]acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70726235
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
(3R,4R)-1-[2-[benzyl(methyl)amino]acetyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 133128846

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 70757310) is (3S,4R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]-4-phenylpyrrolidine-3-carboxylic acid is COCCN(C)CC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.
What is the InChIKey of (3S,4R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is SITCBEGGIUCMIS-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-18(8-9-23-2)12-16(20)19-10-14(15(11-19)17(21)22)13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,21,22)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70757310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).