(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbaldehyde

C9H15NO2 — CID 97182055

IUPAC(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbaldehyde
SMILESCC(C)CN1C[C@@H](C=O)CC1=O
InChIInChI=1S/C9H15NO2/c1-7(2)4-10-5-8(6-11)3-9(10)12/h6-8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyRWVBQQSJPKUNCR-QMMMGPOBSA-N
MW169.22 g/mol
LogP0.69
Rot. Bonds3

About (3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbaldehyde

(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbaldehyde (PubChem CID 97182055) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbaldehyde
PubChem CID97182055
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbaldehyde
SMILESCC(C)CN1C[C@@H](C=O)CC1=O
InChIInChI=1S/C9H15NO2/c1-7(2)4-10-5-8(6-11)3-9(10)12/h6-8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyRWVBQQSJPKUNCR-QMMMGPOBSA-N
XLogP0.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-formyl-2-oxopyrrolidin-1-yl)ethyl]-5-oxopyrrolidine-3-carbaldehyde
CID 22035597
(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbaldehyde
CID 97182050
N,N-diethyl-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 51077779
N-(3-methylbutyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 47025507
1-[[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369448
(3S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde
CID 97182063
1,4,7,10-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 146611403
N-(2-hydroxyethyl)-1-(2-methylpropyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 43572949
(3S)-N-(2-bromoprop-2-enyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 95254623
N-(4-hydroxy-2-methylbutyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 66109437
1-(3-bromo-2-methylpropyl)-4-methylpyrrolidin-2-one
CID 64995682
4-(2-methylpropyl)-1-[[(4S)-4-(2-methylpropyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidin-2-one
CID 166734845

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbaldehyde?
The IUPAC name of (3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbaldehyde (CID 97182055) is (3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbaldehyde.
What is the SMILES notation for (3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbaldehyde?
The canonical SMILES for (3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbaldehyde is CC(C)CN1C[C@@H](C=O)CC1=O.
What is the InChIKey of (3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbaldehyde?
The InChIKey is RWVBQQSJPKUNCR-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(2)4-10-5-8(6-11)3-9(10)12/h6-8H,3-5H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbaldehyde?
(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbaldehyde has a molecular weight of 169.22 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbaldehyde is sourced from PubChem (CID 97182055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).