N-(4-chloro-2,2-dimethylbutyl)oxane-2-carboxamide

C12H22ClNO2 — CID 106142571

IUPACN-(4-chloro-2,2-dimethylbutyl)oxane-2-carboxamide
SMILESCC(C)(CCCl)CNC(=O)C1CCCCO1
InChIInChI=1S/C12H22ClNO2/c1-12(2,6-7-13)9-14-11(15)10-5-3-4-8-16-10/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyGGYSPWUPPUSTOC-UHFFFAOYSA-N
MW247.77 g/mol
LogP2.33
Rot. Bonds5

About N-(4-chloro-2,2-dimethylbutyl)oxane-2-carboxamide

N-(4-chloro-2,2-dimethylbutyl)oxane-2-carboxamide (PubChem CID 106142571) has the molecular formula C12H22ClNO2 and a molecular weight of 247.77 g/mol. Its IUPAC name is N-(4-chloro-2,2-dimethylbutyl)oxane-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2,2-dimethylbutyl)oxane-2-carboxamide
PubChem CID106142571
Molecular FormulaC12H22ClNO2
Molecular Weight247.77 g/mol
Exact Mass247.13
IUPAC NameN-(4-chloro-2,2-dimethylbutyl)oxane-2-carboxamide
SMILESCC(C)(CCCl)CNC(=O)C1CCCCO1
InChIInChI=1S/C12H22ClNO2/c1-12(2,6-7-13)9-14-11(15)10-5-3-4-8-16-10/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyGGYSPWUPPUSTOC-UHFFFAOYSA-N
XLogP2.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2,2-dimethylpropyl)oxane-2-carboxamide
CID 115364704
(2S)-N-[2,2-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]propyl]oxolane-2-carboxamide
CID 2168654
(2R)-N-(2,2-dimethylpropyl)oxolane-2-carboxamide
CID 130748456
N-(2,2-dimethylpropyl)oxolane-2-carboxamide
CID 21060492
N-(2,3-dihydroxy-2-methylpropyl)oxane-2-carboxamide
CID 66169153
N-(2-hydroxy-2-methylpropyl)oxolane-2-carboxamide
CID 65109937
N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 130652642
(2S)-N-(2,2-diphenylpropyl)oxane-2-carboxamide
CID 99932597
N-[2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl]oxolane-2-carboxamide
CID 108573698
N-(2-oxopropyl)oxane-2-carboxamide
CID 64997273
2-methyl-2-[[[(2R)-oxolane-2-carbonyl]amino]methyl]butanoic acid
CID 104855932
N-(2-amino-2-ethylbutyl)oxolane-2-carboxamide;hydrochloride
CID 119261227

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,2-dimethylbutyl)oxane-2-carboxamide?
The IUPAC name of N-(4-chloro-2,2-dimethylbutyl)oxane-2-carboxamide (CID 106142571) is N-(4-chloro-2,2-dimethylbutyl)oxane-2-carboxamide.
What is the SMILES notation for N-(4-chloro-2,2-dimethylbutyl)oxane-2-carboxamide?
The canonical SMILES for N-(4-chloro-2,2-dimethylbutyl)oxane-2-carboxamide is CC(C)(CCCl)CNC(=O)C1CCCCO1.
What is the InChIKey of N-(4-chloro-2,2-dimethylbutyl)oxane-2-carboxamide?
The InChIKey is GGYSPWUPPUSTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO2/c1-12(2,6-7-13)9-14-11(15)10-5-3-4-8-16-10/h10H,3-9H2,1-2H3,(H,14,15).
What are the key properties of N-(4-chloro-2,2-dimethylbutyl)oxane-2-carboxamide?
N-(4-chloro-2,2-dimethylbutyl)oxane-2-carboxamide has a molecular weight of 247.77 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,2-dimethylbutyl)oxane-2-carboxamide is sourced from PubChem (CID 106142571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).