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

C20H29NO5 — CID 70081721

IUPAC(2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
SMILESCCCC(C)(C)C[C@@H]1NCC(c2cc(OC)c3c(c2)OCO3)C1C(=O)O
InChIInChI=1S/C20H29NO5/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/h7-8,13-14,17,21H,5-6,9-11H2,1-4H3,(H,22,23)/t13?,14-,17?/m0/s1
InChIKeyWIJTXECRCZQEIV-UUCFBXCCSA-N
MW363.45 g/mol
LogP3.40
Rot. Bonds7

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

(2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 70081721) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
PubChem CID70081721
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name(2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
SMILESCCCC(C)(C)C[C@@H]1NCC(c2cc(OC)c3c(c2)OCO3)C1C(=O)O
InChIInChI=1S/C20H29NO5/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/h7-8,13-14,17,21H,5-6,9-11H2,1-4H3,(H,22,23)/t13?,14-,17?/m0/s1
InChIKeyWIJTXECRCZQEIV-UUCFBXCCSA-N
XLogP3.40
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
CID 142645712
(2S)-2-(2,2-dimethylpent-3-enyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 70082533
(2S,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 58848696
(2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 58848980
tert-butyl (2S,3R,4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxylate
CID 10841599
(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 58849193
[3-[butyl-[2-[(2S,4S)-3-carboxy-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
CID 54493334
ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylate
CID 10620472
2-[(2R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-propoxy-N-propylacetamide
CID 142121027
tert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate
CID 71469342
ethyl (6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 51929900
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)-1-ethylpyrrolidine-3-carboxylic acid
CID 69272892

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 70081721) is (2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is CCCC(C)(C)C[C@@H]1NCC(c2cc(OC)c3c(c2)OCO3)C1C(=O)O.
What is the InChIKey of (2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is WIJTXECRCZQEIV-UUCFBXCCSA-N. The full InChI is InChI=1S/C20H29NO5/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/h7-8,13-14,17,21H,5-6,9-11H2,1-4H3,(H,22,23)/t13?,14-,17?/m0/s1.
What are the key properties of (2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
(2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 363.45 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70081721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).