(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpyrrolidine-3-carboxylic acid

C18H33NO4 — CID 163670850

IUPAC(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpyrrolidine-3-carboxylic acid
SMILESCCCCCCCC[C@@H]1CN(C(=O)OC(C)(C)C)CC1C(=O)O
InChIInChI=1S/C18H33NO4/c1-5-6-7-8-9-10-11-14-12-19(13-15(14)16(20)21)17(22)23-18(2,3)4/h14-15H,5-13H2,1-4H3,(H,20,21)/t14-,15?/m1/s1
InChIKeyJCJWFANICPQWOM-GICMACPYSA-N
MW327.47 g/mol
LogP4.30
Rot. Bonds8

About (4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpyrrolidine-3-carboxylic acid

(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpyrrolidine-3-carboxylic acid (PubChem CID 163670850) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is (4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpyrrolidine-3-carboxylic acid
PubChem CID163670850
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Name(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpyrrolidine-3-carboxylic acid
SMILESCCCCCCCC[C@@H]1CN(C(=O)OC(C)(C)C)CC1C(=O)O
InChIInChI=1S/C18H33NO4/c1-5-6-7-8-9-10-11-14-12-19(13-15(14)16(20)21)17(22)23-18(2,3)4/h14-15H,5-13H2,1-4H3,(H,20,21)/t14-,15?/m1/s1
InChIKeyJCJWFANICPQWOM-GICMACPYSA-N
XLogP4.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpyrrolidine-3-carboxylic acid?
The IUPAC name of (4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpyrrolidine-3-carboxylic acid (CID 163670850) is (4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpyrrolidine-3-carboxylic acid is CCCCCCCC[C@@H]1CN(C(=O)OC(C)(C)C)CC1C(=O)O.
What is the InChIKey of (4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpyrrolidine-3-carboxylic acid?
The InChIKey is JCJWFANICPQWOM-GICMACPYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-5-6-7-8-9-10-11-14-12-19(13-15(14)16(20)21)17(22)23-18(2,3)4/h14-15H,5-13H2,1-4H3,(H,20,21)/t14-,15?/m1/s1.
What are the key properties of (4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpyrrolidine-3-carboxylic acid?
(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpyrrolidine-3-carboxylic acid has a molecular weight of 327.47 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 163670850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).