(2S)-1-(1-carboxy-3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid

C15H17NO4 — CID 90960335

IUPAC(2S)-1-(1-carboxy-3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C(C=Cc1ccccc1)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H17NO4/c17-14(18)12-7-4-10-16(12)13(15(19)20)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9,12-13H,4,7,10H2,(H,17,18)(H,19,20)/t12-,13?/m0/s1
InChIKeyZPIWMTUWUKJGIU-UEWDXFNNSA-N
MW275.30 g/mol
LogP1.70
Rot. Bonds5

About (2S)-1-(1-carboxy-3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid

(2S)-1-(1-carboxy-3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid (PubChem CID 90960335) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (2S)-1-(1-carboxy-3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(1-carboxy-3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid
PubChem CID90960335
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(2S)-1-(1-carboxy-3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C(C=Cc1ccccc1)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H17NO4/c17-14(18)12-7-4-10-16(12)13(15(19)20)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9,12-13H,4,7,10H2,(H,17,18)(H,19,20)/t12-,13?/m0/s1
InChIKeyZPIWMTUWUKJGIU-UEWDXFNNSA-N
XLogP1.70
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-4-phenyl-2-pyrrolidin-1-ylbut-3-enoic acid
CID 102378815
(2S)-1-[(S)-carboxy(phenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 71614177
1-[iodo(phenyl)methyl]pyrrolidine-2-carboxylic acid
CID 69182607
1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylic acid
CID 43442189
2-morpholin-4-yl-4-phenylbut-3-enoic acid
CID 57367845
2-(2-oxoazetidin-1-yl)-4-phenylbut-3-enoic acid
CID 70098226
1-(dipyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 3571659
1-(dihydroxymethyl)pyrrolidine-2-carboxylic acid
CID 22996998
1-(1-carboxyethyl)pyrrolidine-2-carboxylic acid
CID 110185971
(2S)-1-[1-(furan-2-yl)ethyl]pyrrolidine-2-carboxylic acid
CID 110838455
1-[1-(2-bromophenyl)propyl]pyrrolidine-2-carboxylic acid
CID 4652875
1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4650052

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-carboxy-3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(1-carboxy-3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid (CID 90960335) is (2S)-1-(1-carboxy-3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(1-carboxy-3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(1-carboxy-3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid is O=C(O)C(C=Cc1ccccc1)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(1-carboxy-3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZPIWMTUWUKJGIU-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H17NO4/c17-14(18)12-7-4-10-16(12)13(15(19)20)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9,12-13H,4,7,10H2,(H,17,18)(H,19,20)/t12-,13?/m0/s1.
What are the key properties of (2S)-1-(1-carboxy-3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(1-carboxy-3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-carboxy-3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90960335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).