N-[(3S)-2-oxooxolan-3-yl]but-2-ynamide

C8H9NO3 — CID 45082630

IUPACN-[(3S)-2-oxooxolan-3-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C8H9NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,4-5H2,1H3,(H,9,10)/t6-/m0/s1
InChIKeySCULXNADONHVIU-LURJTMIESA-N
MW167.16 g/mol
LogP-0.56
Rot. Bonds1

About N-[(3S)-2-oxooxolan-3-yl]but-2-ynamide

N-[(3S)-2-oxooxolan-3-yl]but-2-ynamide (PubChem CID 45082630) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is N-[(3S)-2-oxooxolan-3-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[(3S)-2-oxooxolan-3-yl]but-2-ynamide
PubChem CID45082630
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC NameN-[(3S)-2-oxooxolan-3-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C8H9NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,4-5H2,1H3,(H,9,10)/t6-/m0/s1
InChIKeySCULXNADONHVIU-LURJTMIESA-N
XLogP-0.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-oxooxolan-3-yl)but-2-ynamide
CID 100916282
2-methyl-N-(2-oxooxolan-3-yl)propanamide
CID 23020667
1-ethyl-3-[(3S)-2-oxooxolan-3-yl]urea
CID 127013922
2,2-dimethyl-3-[(2-oxooxolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 65417909
tert-butyl N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 688318
2,3-dimethyl-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid
CID 77067252
4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]but-2-enoic acid
CID 91335090
N-(2-oxooxolan-3-yl)pentanamide
CID 11513883
3-amino-2,2,3-trimethyl-N-(2-oxooxolan-3-yl)butanamide
CID 142101132
methane;3-oxo-N-(2-oxooxolan-3-yl)pentanamide
CID 159463313
(2S)-N-(2-oxooxolan-3-yl)pyrrolidine-2-carboxamide
CID 170277245
S-(aminomethyl) 3-oxo-3-[(2-oxooxolan-3-yl)amino]propanethioate
CID 126596353

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-oxooxolan-3-yl]but-2-ynamide?
The IUPAC name of N-[(3S)-2-oxooxolan-3-yl]but-2-ynamide (CID 45082630) is N-[(3S)-2-oxooxolan-3-yl]but-2-ynamide.
What is the SMILES notation for N-[(3S)-2-oxooxolan-3-yl]but-2-ynamide?
The canonical SMILES for N-[(3S)-2-oxooxolan-3-yl]but-2-ynamide is CC#CC(=O)N[C@H]1CCOC1=O.
What is the InChIKey of N-[(3S)-2-oxooxolan-3-yl]but-2-ynamide?
The InChIKey is SCULXNADONHVIU-LURJTMIESA-N. The full InChI is InChI=1S/C8H9NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,4-5H2,1H3,(H,9,10)/t6-/m0/s1.
What are the key properties of N-[(3S)-2-oxooxolan-3-yl]but-2-ynamide?
N-[(3S)-2-oxooxolan-3-yl]but-2-ynamide has a molecular weight of 167.16 g/mol, XLogP of -0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-oxooxolan-3-yl]but-2-ynamide is sourced from PubChem (CID 45082630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).