N-[2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl]oxolane-2-carboxamide

C12H21ClN2O3 — CID 108573698

IUPACN-[2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl]oxolane-2-carboxamide
SMILESCC(C)(CCl)C(=O)NCCNC(=O)C1CCCO1
InChIInChI=1S/C12H21ClN2O3/c1-12(2,8-13)11(17)15-6-5-14-10(16)9-4-3-7-18-9/h9H,3-8H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyCBSWLZHTSXJZEU-UHFFFAOYSA-N
MW276.76 g/mol
LogP0.66
Rot. Bonds6

About N-[2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl]oxolane-2-carboxamide

N-[2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl]oxolane-2-carboxamide (PubChem CID 108573698) has the molecular formula C12H21ClN2O3 and a molecular weight of 276.76 g/mol. Its IUPAC name is N-[2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl]oxolane-2-carboxamide
PubChem CID108573698
Molecular FormulaC12H21ClN2O3
Molecular Weight276.76 g/mol
Exact Mass276.12
IUPAC NameN-[2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl]oxolane-2-carboxamide
SMILESCC(C)(CCl)C(=O)NCCNC(=O)C1CCCO1
InChIInChI=1S/C12H21ClN2O3/c1-12(2,8-13)11(17)15-6-5-14-10(16)9-4-3-7-18-9/h9H,3-8H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyCBSWLZHTSXJZEU-UHFFFAOYSA-N
XLogP0.66
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[2,2-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]propyl]oxolane-2-carboxamide
CID 2168654
N-[2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl]cyclohexanecarboxamide
CID 108571121
N-(3-chloro-2,2-dimethylpropyl)oxane-2-carboxamide
CID 115364704
(2R)-N-(2,2-dimethylpropyl)oxolane-2-carboxamide
CID 130748456
N-(2,2-dimethylpropyl)oxolane-2-carboxamide
CID 21060492
N-[2-(propylamino)ethyl]oxolane-2-carboxamide
CID 62658997
2-methyl-2-[[[(2R)-oxolane-2-carbonyl]amino]methyl]butanoic acid
CID 104855932
N-(2-hydroxy-2-methylpropyl)oxolane-2-carboxamide
CID 65109937
(2R)-N-pentyloxolane-2-carboxamide
CID 146504537
N-(2-methoxyethyl)oxolane-2-carboxamide
CID 4190232
N-(4-chloro-2,2-dimethylbutyl)oxane-2-carboxamide
CID 106142571
N-[2-(2-methoxyethylamino)ethyl]oxolane-2-carboxamide
CID 82993664

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl]oxolane-2-carboxamide?
The IUPAC name of N-[2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl]oxolane-2-carboxamide (CID 108573698) is N-[2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl]oxolane-2-carboxamide?
The canonical SMILES for N-[2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl]oxolane-2-carboxamide is CC(C)(CCl)C(=O)NCCNC(=O)C1CCCO1.
What is the InChIKey of N-[2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl]oxolane-2-carboxamide?
The InChIKey is CBSWLZHTSXJZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O3/c1-12(2,8-13)11(17)15-6-5-14-10(16)9-4-3-7-18-9/h9H,3-8H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of N-[2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl]oxolane-2-carboxamide?
N-[2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl]oxolane-2-carboxamide has a molecular weight of 276.76 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 108573698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).