4-chloro-N-[(3R,4S)-4-hydroxy-2-oxooxolan-3-yl]butanamide

C8H12ClNO4 — CID 165451749

IUPAC4-chloro-N-[(3R,4S)-4-hydroxy-2-oxooxolan-3-yl]butanamide
SMILESO=C(CCCCl)N[C@H]1C(=O)OC[C@H]1O
InChIInChI=1S/C8H12ClNO4/c9-3-1-2-6(12)10-7-5(11)4-14-8(7)13/h5,7,11H,1-4H2,(H,10,12)/t5-,7-/m1/s1
InChIKeySJTISAITPCCMFU-IYSWYEEDSA-N
MW221.64 g/mol
LogP-0.59
Rot. Bonds4

About 4-chloro-N-[(3R,4S)-4-hydroxy-2-oxooxolan-3-yl]butanamide

4-chloro-N-[(3R,4S)-4-hydroxy-2-oxooxolan-3-yl]butanamide (PubChem CID 165451749) has the molecular formula C8H12ClNO4 and a molecular weight of 221.64 g/mol. Its IUPAC name is 4-chloro-N-[(3R,4S)-4-hydroxy-2-oxooxolan-3-yl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[(3R,4S)-4-hydroxy-2-oxooxolan-3-yl]butanamide
PubChem CID165451749
Molecular FormulaC8H12ClNO4
Molecular Weight221.64 g/mol
Exact Mass221.05
IUPAC Name4-chloro-N-[(3R,4S)-4-hydroxy-2-oxooxolan-3-yl]butanamide
SMILESO=C(CCCCl)N[C@H]1C(=O)OC[C@H]1O
InChIInChI=1S/C8H12ClNO4/c9-3-1-2-6(12)10-7-5(11)4-14-8(7)13/h5,7,11H,1-4H2,(H,10,12)/t5-,7-/m1/s1
InChIKeySJTISAITPCCMFU-IYSWYEEDSA-N
XLogP-0.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(3S,4R)-4-hydroxy-2-oxooxolan-3-yl]acetamide
CID 165451740
4-chloro-N-cyclopropylbutanamide
CID 5152347
4-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide
CID 107216794
4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]butanamide
CID 107216783
4-chloro-N-(oxolan-3-yl)butanamide
CID 80717187
4-chloro-N-(3,4-dihydro-2H-chromen-4-yl)butanamide
CID 63309102
4-chloro-N-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]butanamide
CID 7564022
4-chloro-N-(2,2-dimethylcyclopropyl)butanamide
CID 63308432
4-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)butanamide
CID 114629316
5-chloro-N-(oxan-3-yl)pentanamide
CID 63363269
4-chloro-N-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-yl)butanamide
CID 19838455
4-chloro-N-[4-(1,3-dioxolan-2-yl)phenyl]butanamide
CID 106909816

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3R,4S)-4-hydroxy-2-oxooxolan-3-yl]butanamide?
The IUPAC name of 4-chloro-N-[(3R,4S)-4-hydroxy-2-oxooxolan-3-yl]butanamide (CID 165451749) is 4-chloro-N-[(3R,4S)-4-hydroxy-2-oxooxolan-3-yl]butanamide.
What is the SMILES notation for 4-chloro-N-[(3R,4S)-4-hydroxy-2-oxooxolan-3-yl]butanamide?
The canonical SMILES for 4-chloro-N-[(3R,4S)-4-hydroxy-2-oxooxolan-3-yl]butanamide is O=C(CCCCl)N[C@H]1C(=O)OC[C@H]1O.
What is the InChIKey of 4-chloro-N-[(3R,4S)-4-hydroxy-2-oxooxolan-3-yl]butanamide?
The InChIKey is SJTISAITPCCMFU-IYSWYEEDSA-N. The full InChI is InChI=1S/C8H12ClNO4/c9-3-1-2-6(12)10-7-5(11)4-14-8(7)13/h5,7,11H,1-4H2,(H,10,12)/t5-,7-/m1/s1.
What are the key properties of 4-chloro-N-[(3R,4S)-4-hydroxy-2-oxooxolan-3-yl]butanamide?
4-chloro-N-[(3R,4S)-4-hydroxy-2-oxooxolan-3-yl]butanamide has a molecular weight of 221.64 g/mol, XLogP of -0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3R,4S)-4-hydroxy-2-oxooxolan-3-yl]butanamide is sourced from PubChem (CID 165451749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).