1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one

C18H33NO4 — CID 162157827

IUPAC1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)C1C[C@@H](CC(=O)CCOC)CN1C(C)(C)C
InChIInChI=1S/C18H33NO4/c1-18(2,3)19-13-14(11-15(20)8-10-23-5)12-16(19)17(21)7-6-9-22-4/h14,16H,6-13H2,1-5H3/t14-,16?/m1/s1
InChIKeyZMBJFXCUOQSZCB-IURRXHLWSA-N
MW327.47 g/mol
LogP2.47
Rot. Bonds10

About 1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one

1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one (PubChem CID 162157827) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one
PubChem CID162157827
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Name1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)C1C[C@@H](CC(=O)CCOC)CN1C(C)(C)C
InChIInChI=1S/C18H33NO4/c1-18(2,3)19-13-14(11-15(20)8-10-23-5)12-16(19)17(21)7-6-9-22-4/h14,16H,6-13H2,1-5H3/t14-,16?/m1/s1
InChIKeyZMBJFXCUOQSZCB-IURRXHLWSA-N
XLogP2.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one 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 1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one?
The IUPAC name of 1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one (CID 162157827) is 1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one.
What is the SMILES notation for 1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one?
The canonical SMILES for 1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one is COCCCC(=O)C1C[C@@H](CC(=O)CCOC)CN1C(C)(C)C.
What is the InChIKey of 1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one?
The InChIKey is ZMBJFXCUOQSZCB-IURRXHLWSA-N. The full InChI is InChI=1S/C18H33NO4/c1-18(2,3)19-13-14(11-15(20)8-10-23-5)12-16(19)17(21)7-6-9-22-4/h14,16H,6-13H2,1-5H3/t14-,16?/m1/s1.
What are the key properties of 1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one?
1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one has a molecular weight of 327.47 g/mol, XLogP of 2.47, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one is sourced from PubChem (CID 162157827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).