(3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

C19H26N2O3 — CID 70746533

IUPAC(3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CN2CCCCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H26N2O3/c22-18(14-20-10-6-1-2-7-11-20)21-12-16(17(13-21)19(23)24)15-8-4-3-5-9-15/h3-5,8-9,16-17H,1-2,6-7,10-14H2,(H,23,24)/t16-,17+/m0/s1
InChIKeyGZMLBZHMNROQNH-DLBZAZTESA-N
MW330.43 g/mol
LogP2.19
Rot. Bonds4

About (3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

(3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 70746533) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID70746533
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CN2CCCCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H26N2O3/c22-18(14-20-10-6-1-2-7-11-20)21-12-16(17(13-21)19(23)24)15-8-4-3-5-9-15/h3-5,8-9,16-17H,1-2,6-7,10-14H2,(H,23,24)/t16-,17+/m0/s1
InChIKeyGZMLBZHMNROQNH-DLBZAZTESA-N
XLogP2.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

US11453690, Example C230
CID 139526591
US11453690, Example C223
CID 139526741
US11453690, Example C222
CID 139526743
(3S,4R)-1-(tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 2762094
(3R,4S)-rel-1-(tert-Butoxycarbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 44828612
(+-)-trans-N-Boc-4-phenylpyrrolidine-3-carboxylic acid
CID 45925968
(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
CID 155387694
rac-(3R,4S)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
CID 165907879
(3S*,4R*)-4-phenyl-1-{[(2-pyrrolidin-1-ylethyl)thio]acetyl}pyrrolidine-3-carboxylic acid
CID 70707684
(3S*,4R*)-1-(2-azepan-1-yl-2-oxoethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70728879
(3S*,4R*)-4-phenyl-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70743121
(3S*,4R*)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70753136

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 70746533) is (3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CN2CCCCCC2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is GZMLBZHMNROQNH-DLBZAZTESA-N. The full InChI is InChI=1S/C19H26N2O3/c22-18(14-20-10-6-1-2-7-11-20)21-12-16(17(13-21)19(23)24)15-8-4-3-5-9-15/h3-5,8-9,16-17H,1-2,6-7,10-14H2,(H,23,24)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70746533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).