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

C25H31NO6 — CID 70110614

IUPAC(2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)C(c3ccc4c(c3)OCO4)CN2CCCOC(C)C)cc1
InChIInChI=1S/C25H31NO6/c1-16(2)30-12-4-11-26-14-20(18-7-10-21-22(13-18)32-15-31-21)23(25(27)28)24(26)17-5-8-19(29-3)9-6-17/h5-10,13,16,20,23-24H,4,11-12,14-15H2,1-3H3,(H,27,28)/t20?,23-,24+/m0/s1
InChIKeyJAHIREHHDRNFPF-VXSFFCHMSA-N
MW441.52 g/mol
LogP4.08
Rot. Bonds9

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

(2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid (PubChem CID 70110614) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is (2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid
PubChem CID70110614
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name(2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)C(c3ccc4c(c3)OCO4)CN2CCCOC(C)C)cc1
InChIInChI=1S/C25H31NO6/c1-16(2)30-12-4-11-26-14-20(18-7-10-21-22(13-18)32-15-31-21)23(25(27)28)24(26)17-5-8-19(29-3)9-6-17/h5-10,13,16,20,23-24H,4,11-12,14-15H2,1-3H3,(H,27,28)/t20?,23-,24+/m0/s1
InChIKeyJAHIREHHDRNFPF-VXSFFCHMSA-N
XLogP4.08
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid (CID 70110614) is (2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid is COc1ccc([C@@H]2[C@@H](C(=O)O)C(c3ccc4c(c3)OCO4)CN2CCCOC(C)C)cc1.
What is the InChIKey of (2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JAHIREHHDRNFPF-VXSFFCHMSA-N. The full InChI is InChI=1S/C25H31NO6/c1-16(2)30-12-4-11-26-14-20(18-7-10-21-22(13-18)32-15-31-21)23(25(27)28)24(26)17-5-8-19(29-3)9-6-17/h5-10,13,16,20,23-24H,4,11-12,14-15H2,1-3H3,(H,27,28)/t20?,23-,24+/m0/s1.
What are the key properties of (2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid?
(2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 441.52 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70110614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).