(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-2-enyl)pyrrolidine-3-carboxylic acid

C26H31NO5 — CID 54016757

IUPAC(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-2-enyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC=CCC(C)C)cc1
InChIInChI=1S/C26H31NO5/c1-17(2)6-4-5-13-27-15-21(19-9-12-22-23(14-19)32-16-31-22)24(26(28)29)25(27)18-7-10-20(30-3)11-8-18/h4-5,7-12,14,17,21,24-25H,6,13,15-16H2,1-3H3,(H,28,29)/t21-,24+,25-/m1/s1
InChIKeyKWDUVLWHXLHJDG-IEZKXTBUSA-N
MW437.54 g/mol
LogP4.87
Rot. Bonds8

About (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-2-enyl)pyrrolidine-3-carboxylic acid

(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-2-enyl)pyrrolidine-3-carboxylic acid (PubChem CID 54016757) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-2-enyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-2-enyl)pyrrolidine-3-carboxylic acid
PubChem CID54016757
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-2-enyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC=CCC(C)C)cc1
InChIInChI=1S/C26H31NO5/c1-17(2)6-4-5-13-27-15-21(19-9-12-22-23(14-19)32-16-31-22)24(26(28)29)25(27)18-7-10-20(30-3)11-8-18/h4-5,7-12,14,17,21,24-25H,6,13,15-16H2,1-3H3,(H,28,29)/t21-,24+,25-/m1/s1
InChIKeyKWDUVLWHXLHJDG-IEZKXTBUSA-N
XLogP4.87
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943
4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 18417406
1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322850
(2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid
CID 70110614
(2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-4-enyl)pyrrolidine-3-carboxylic acid
CID 54518361
4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322548
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]pyrrolidine-3-carboxylic acid
CID 20638707
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 10720982
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 10745418
(2S,3S)-4-(1,3-benzodioxol-5-yl)-1-(3-ethoxy-2-oxopropyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70112426
4-(1,3-benzodioxol-5-yl)-1-[2-(dipropylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322792
(2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70114309

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-2-enyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-2-enyl)pyrrolidine-3-carboxylic acid (CID 54016757) is (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-2-enyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-2-enyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-2-enyl)pyrrolidine-3-carboxylic acid is COc1ccc([C@@H]2[C@@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC=CCC(C)C)cc1.
What is the InChIKey of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-2-enyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KWDUVLWHXLHJDG-IEZKXTBUSA-N. The full InChI is InChI=1S/C26H31NO5/c1-17(2)6-4-5-13-27-15-21(19-9-12-22-23(14-19)32-16-31-22)24(26(28)29)25(27)18-7-10-20(30-3)11-8-18/h4-5,7-12,14,17,21,24-25H,6,13,15-16H2,1-3H3,(H,28,29)/t21-,24+,25-/m1/s1.
What are the key properties of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-2-enyl)pyrrolidine-3-carboxylic acid?
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-2-enyl)pyrrolidine-3-carboxylic acid has a molecular weight of 437.54 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-2-enyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54016757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).