4-(1,3-benzodioxol-5-yl)-1-methyl-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid;N,N-dibutylformamide

C29H46N2O6 — CID 87761461

IUPAC4-(1,3-benzodioxol-5-yl)-1-methyl-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid;N,N-dibutylformamide
SMILESCCCCN(C=O)CCCC.CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCC1CCCCO1
InChIInChI=1S/C20H27NO5.C9H19NO/c1-21-11-15(13-5-8-17-18(10-13)26-12-25-17)19(20(22)23)16(21)7-6-14-4-2-3-9-24-14;1-3-5-7-10(9-11)8-6-4-2/h5,8,10,14-16,19H,2-4,6-7,9,11-12H2,1H3,(H,22,23);9H,3-8H2,1-2H3
InChIKeyNPNIVUBRTNIUQJ-UHFFFAOYSA-N
MW518.70 g/mol
LogP4.91
Rot. Bonds12

About 4-(1,3-benzodioxol-5-yl)-1-methyl-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid;N,N-dibutylformamide

4-(1,3-benzodioxol-5-yl)-1-methyl-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid;N,N-dibutylformamide (PubChem CID 87761461) has the molecular formula C29H46N2O6 and a molecular weight of 518.70 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-methyl-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid;N,N-dibutylformamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-methyl-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid;N,N-dibutylformamide
PubChem CID87761461
Molecular FormulaC29H46N2O6
Molecular Weight518.70 g/mol
Exact Mass518.34
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-methyl-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid;N,N-dibutylformamide
SMILESCCCCN(C=O)CCCC.CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCC1CCCCO1
InChIInChI=1S/C20H27NO5.C9H19NO/c1-21-11-15(13-5-8-17-18(10-13)26-12-25-17)19(20(22)23)16(21)7-6-14-4-2-3-9-24-14;1-3-5-7-10(9-11)8-6-4-2/h5,8,10,14-16,19H,2-4,6-7,9,11-12H2,1H3,(H,22,23);9H,3-8H2,1-2H3
InChIKeyNPNIVUBRTNIUQJ-UHFFFAOYSA-N
XLogP4.91
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-methyl-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid;N,N-dibutylformamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-methyl-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid;N,N-dibutylformamide (CID 87761461) is 4-(1,3-benzodioxol-5-yl)-1-methyl-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid;N,N-dibutylformamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-methyl-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid;N,N-dibutylformamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-methyl-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid;N,N-dibutylformamide is CCCCN(C=O)CCCC.CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCC1CCCCO1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-methyl-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid;N,N-dibutylformamide?
The InChIKey is NPNIVUBRTNIUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5.C9H19NO/c1-21-11-15(13-5-8-17-18(10-13)26-12-25-17)19(20(22)23)16(21)7-6-14-4-2-3-9-24-14;1-3-5-7-10(9-11)8-6-4-2/h5,8,10,14-16,19H,2-4,6-7,9,11-12H2,1H3,(H,22,23);9H,3-8H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-methyl-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid;N,N-dibutylformamide?
4-(1,3-benzodioxol-5-yl)-1-methyl-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid;N,N-dibutylformamide has a molecular weight of 518.70 g/mol, XLogP of 4.91, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-methyl-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid;N,N-dibutylformamide is sourced from PubChem (CID 87761461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).