(2S)-2-(2,2-dimethylpent-3-enyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

C20H27NO5 — CID 70082533

IUPAC(2S)-2-(2,2-dimethylpent-3-enyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
SMILESCC=CC(C)(C)C[C@@H]1NCC(c2cc(OC)c3c(c2)OCO3)C1C(=O)O
InChIInChI=1S/C20H27NO5/c1-5-6-20(2,3)9-14-17(19(22)23)13(10-21-14)12-7-15(24-4)18-16(8-12)25-11-26-18/h5-8,13-14,17,21H,9-11H2,1-4H3,(H,22,23)/t13?,14-,17?/m0/s1
InChIKeyJQDLOLXTHHUVEC-UUCFBXCCSA-N
MW361.44 g/mol
LogP3.17
Rot. Bonds6

About (2S)-2-(2,2-dimethylpent-3-enyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

(2S)-2-(2,2-dimethylpent-3-enyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 70082533) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylpent-3-enyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethylpent-3-enyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
PubChem CID70082533
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name(2S)-2-(2,2-dimethylpent-3-enyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
SMILESCC=CC(C)(C)C[C@@H]1NCC(c2cc(OC)c3c(c2)OCO3)C1C(=O)O
InChIInChI=1S/C20H27NO5/c1-5-6-20(2,3)9-14-17(19(22)23)13(10-21-14)12-7-15(24-4)18-16(8-12)25-11-26-18/h5-8,13-14,17,21H,9-11H2,1-4H3,(H,22,23)/t13?,14-,17?/m0/s1
InChIKeyJQDLOLXTHHUVEC-UUCFBXCCSA-N
XLogP3.17
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 70081721
ethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
CID 142645712
ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]pyrrolidine-3-carboxylate
CID 10546391
(2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 58848122
2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 20830930
[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
CID 58849115
tert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate
CID 71469342
4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium
CID 58847635
tert-butyl N-[(1R,2S,3S,6R)-2,3-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-oxocyclohexyl]carbamate
CID 71469341
3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117383587
ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylate
CID 10620472
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69425783

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dimethylpent-3-enyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S)-2-(2,2-dimethylpent-3-enyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 70082533) is (2S)-2-(2,2-dimethylpent-3-enyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S)-2-(2,2-dimethylpent-3-enyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S)-2-(2,2-dimethylpent-3-enyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is CC=CC(C)(C)C[C@@H]1NCC(c2cc(OC)c3c(c2)OCO3)C1C(=O)O.
What is the InChIKey of (2S)-2-(2,2-dimethylpent-3-enyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is JQDLOLXTHHUVEC-UUCFBXCCSA-N. The full InChI is InChI=1S/C20H27NO5/c1-5-6-20(2,3)9-14-17(19(22)23)13(10-21-14)12-7-15(24-4)18-16(8-12)25-11-26-18/h5-8,13-14,17,21H,9-11H2,1-4H3,(H,22,23)/t13?,14-,17?/m0/s1.
What are the key properties of (2S)-2-(2,2-dimethylpent-3-enyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
(2S)-2-(2,2-dimethylpent-3-enyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethylpent-3-enyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70082533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).