(4R)-2-but-2-enyl-4-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C18H24N2O4 — CID 175055735

IUPAC(4R)-2-but-2-enyl-4-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCC=CCC1(C(=O)O)C[C@@H](NC)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H24N2O4/c1-3-4-10-18(16(21)22)11-15(19-2)12-20(18)17(23)24-13-14-8-6-5-7-9-14/h3-9,15,19H,10-13H2,1-2H3,(H,21,22)/t15-,18?/m1/s1
InChIKeyJLQXWHHHMQGUQY-NNJIEVJOSA-N
MW332.40 g/mol
LogP2.41
Rot. Bonds6

About (4R)-2-but-2-enyl-4-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

(4R)-2-but-2-enyl-4-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 175055735) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (4R)-2-but-2-enyl-4-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-but-2-enyl-4-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID175055735
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(4R)-2-but-2-enyl-4-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCC=CCC1(C(=O)O)C[C@@H](NC)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H24N2O4/c1-3-4-10-18(16(21)22)11-15(19-2)12-20(18)17(23)24-13-14-8-6-5-7-9-14/h3-9,15,19H,10-13H2,1-2H3,(H,21,22)/t15-,18?/m1/s1
InChIKeyJLQXWHHHMQGUQY-NNJIEVJOSA-N
XLogP2.41
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 57116212
2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate
CID 152707496
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-but-2-enylpyrrolidine-1,2-dicarboxylate
CID 139415639
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 8-(methylamino)-3-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 156705167
benzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 11345626
4-(benzylamino)-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 90811626
1-O-benzyl 2-O-methyl (2R)-2-[(E)-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1,2-dicarboxylate
CID 134969660
(2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 134691754
dibenzyl 2-methoxy-4-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150335981
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415

Frequently Asked Questions

What is the IUPAC name of (4R)-2-but-2-enyl-4-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (4R)-2-but-2-enyl-4-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 175055735) is (4R)-2-but-2-enyl-4-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (4R)-2-but-2-enyl-4-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (4R)-2-but-2-enyl-4-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is CC=CCC1(C(=O)O)C[C@@H](NC)CN1C(=O)OCc1ccccc1.
What is the InChIKey of (4R)-2-but-2-enyl-4-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is JLQXWHHHMQGUQY-NNJIEVJOSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-3-4-10-18(16(21)22)11-15(19-2)12-20(18)17(23)24-13-14-8-6-5-7-9-14/h3-9,15,19H,10-13H2,1-2H3,(H,21,22)/t15-,18?/m1/s1.
What are the key properties of (4R)-2-but-2-enyl-4-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(4R)-2-but-2-enyl-4-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-but-2-enyl-4-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175055735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).