(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid

C17H22N2O3 — CID 166299597

IUPAC(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CN2CCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H22N2O3/c20-16(12-18-8-4-5-9-18)19-10-14(15(11-19)17(21)22)13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,21,22)/t14-,15+/m0/s1
InChIKeyBIXZILTUQQDVLY-LSDHHAIUSA-N
MW302.37 g/mol
LogP1.41
Rot. Bonds4

About (3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid (PubChem CID 166299597) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid
PubChem CID166299597
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CN2CCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H22N2O3/c20-16(12-18-8-4-5-9-18)19-10-14(15(11-19)17(21)22)13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,21,22)/t14-,15+/m0/s1
InChIKeyBIXZILTUQQDVLY-LSDHHAIUSA-N
XLogP1.41
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
(3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 72889732
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133129117
(3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 70762017
2-phenyl-1-[3-phenyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 71955404
1-(4-methyl-3-phenylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 77095873
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride
CID 120762004
3,3-dimethyl-1-[3-phenyl-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 42825801
1-[1-(dimethylamino)-6,9-diphenyl-3-azabicyclo[3.2.2]nonan-3-yl]-2-piperidin-1-ylethanone
CID 127051457
(3R,4S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 166299598
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone
CID 120759847
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid (CID 166299597) is (3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CN2CCCC2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BIXZILTUQQDVLY-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-16(12-18-8-4-5-9-18)19-10-14(15(11-19)17(21)22)13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,21,22)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166299597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).