(2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid

C15H20N2O3 — CID 70290027

IUPAC(2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESNN1C[C@H](C(=O)CCCc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H20N2O3/c16-17-10-12(9-13(17)15(19)20)14(18)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,16H2,(H,19,20)/t12-,13+/m1/s1
InChIKeyFMTBSHHZZSJKNX-OLZOCXBDSA-N
MW276.34 g/mol
LogP1.23
Rot. Bonds6

About (2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid

(2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 70290027) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid
PubChem CID70290027
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESNN1C[C@H](C(=O)CCCc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H20N2O3/c16-17-10-12(9-13(17)15(19)20)14(18)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,16H2,(H,19,20)/t12-,13+/m1/s1
InChIKeyFMTBSHHZZSJKNX-OLZOCXBDSA-N
XLogP1.23
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid;2,3-dihydro-1H-inden-5-amine
CID 70290026
1-cyclohexyl-4-phenylbutan-1-one
CID 11481636
4-phenylbutanoyl chloride
CID 11789865
1-(9-azabicyclo[3.3.1]nonan-3-yl)-4-phenylbutan-1-one
CID 171947997
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
1-(3-aminoazetidin-1-yl)-4-phenylbutan-1-one
CID 63753831
1-cyclopropyl-3-phenylpropan-1-one
CID 24725607
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
15-phenylpentadecanoic acid
CID 2737151
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
(2S)-1-(4-phenylbutanoyl)-4-sulfanylidenepyrrolidine-2-carboxylic acid
CID 18638482
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid (CID 70290027) is (2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid is NN1C[C@H](C(=O)CCCc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is FMTBSHHZZSJKNX-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H20N2O3/c16-17-10-12(9-13(17)15(19)20)14(18)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,16H2,(H,19,20)/t12-,13+/m1/s1.
What are the key properties of (2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70290027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).