(2S)-1-chloro-5-oxopyrrolidine-2-carbaldehyde

C5H6ClNO2 — CID 54505407

IUPAC(2S)-1-chloro-5-oxopyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1CCC(=O)N1Cl
InChIInChI=1S/C5H6ClNO2/c6-7-4(3-8)1-2-5(7)9/h3-4H,1-2H2/t4-/m0/s1
InChIKeyYFICVCNSNOEZIG-BYPYZUCNSA-N
MW147.56 g/mol
LogP0.33
Rot. Bonds1

About (2S)-1-chloro-5-oxopyrrolidine-2-carbaldehyde

(2S)-1-chloro-5-oxopyrrolidine-2-carbaldehyde (PubChem CID 54505407) has the molecular formula C5H6ClNO2 and a molecular weight of 147.56 g/mol. Its IUPAC name is (2S)-1-chloro-5-oxopyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-chloro-5-oxopyrrolidine-2-carbaldehyde
PubChem CID54505407
Molecular FormulaC5H6ClNO2
Molecular Weight147.56 g/mol
Exact Mass147.01
IUPAC Name(2S)-1-chloro-5-oxopyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1CCC(=O)N1Cl
InChIInChI=1S/C5H6ClNO2/c6-7-4(3-8)1-2-5(7)9/h3-4H,1-2H2/t4-/m0/s1
InChIKeyYFICVCNSNOEZIG-BYPYZUCNSA-N
XLogP0.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.56
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S,8R,8aS)-8-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbaldehyde
CID 130905591
methyl 2-[4-[[(2R)-2-formyl-5-oxopyrrolidin-1-yl]methyl]phenyl]acetate
CID 90451396
(2S)-1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde
CID 59927093
(2R)-1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde
CID 59926721
1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde
CID 20622975
1-(2-oxopyrrolidin-1-yl)azetidine-2-carbaldehyde
CID 174587950
1-methyl-7-oxoazepane-4-carbaldehyde
CID 144521999
(5S)-1-[(4-bromophenyl)methyl]-5-ethenylpyrrolidin-2-one
CID 57274916
2-(2-formyl-5-oxopyrrolidin-1-yl)ethyl 3-cyclopentylpropanoate
CID 76727238
tert-butyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate
CID 13025450
1-[(5-oxopyrrolidin-2-yl)methyl]piperidine-4-carbaldehyde
CID 107530842
(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbaldehyde
CID 59925725

Frequently Asked Questions

What is the IUPAC name of (2S)-1-chloro-5-oxopyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-chloro-5-oxopyrrolidine-2-carbaldehyde (CID 54505407) is (2S)-1-chloro-5-oxopyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-chloro-5-oxopyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-chloro-5-oxopyrrolidine-2-carbaldehyde is O=C[C@@H]1CCC(=O)N1Cl.
What is the InChIKey of (2S)-1-chloro-5-oxopyrrolidine-2-carbaldehyde?
The InChIKey is YFICVCNSNOEZIG-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H6ClNO2/c6-7-4(3-8)1-2-5(7)9/h3-4H,1-2H2/t4-/m0/s1.
What are the key properties of (2S)-1-chloro-5-oxopyrrolidine-2-carbaldehyde?
(2S)-1-chloro-5-oxopyrrolidine-2-carbaldehyde has a molecular weight of 147.56 g/mol, XLogP of 0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-chloro-5-oxopyrrolidine-2-carbaldehyde is sourced from PubChem (CID 54505407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).