N-(1-chloro-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide

C12H22ClNO2 — CID 106168130

IUPACN-(1-chloro-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide
SMILESCCC(C)(CCCl)NC(=O)C1OCCC1C
InChIInChI=1S/C12H22ClNO2/c1-4-12(3,6-7-13)14-11(15)10-9(2)5-8-16-10/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyJINVEMDATYDMPU-UHFFFAOYSA-N
MW247.77 g/mol
LogP2.33
Rot. Bonds5

About N-(1-chloro-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide

N-(1-chloro-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide (PubChem CID 106168130) has the molecular formula C12H22ClNO2 and a molecular weight of 247.77 g/mol. Its IUPAC name is N-(1-chloro-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide
PubChem CID106168130
Molecular FormulaC12H22ClNO2
Molecular Weight247.77 g/mol
Exact Mass247.13
IUPAC NameN-(1-chloro-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide
SMILESCCC(C)(CCCl)NC(=O)C1OCCC1C
InChIInChI=1S/C12H22ClNO2/c1-4-12(3,6-7-13)14-11(15)10-9(2)5-8-16-10/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyJINVEMDATYDMPU-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'}

Analyze N-(1-chloro-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide?
The IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide (CID 106168130) is N-(1-chloro-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide.
What is the SMILES notation for N-(1-chloro-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide?
The canonical SMILES for N-(1-chloro-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide is CCC(C)(CCCl)NC(=O)C1OCCC1C.
What is the InChIKey of N-(1-chloro-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide?
The InChIKey is JINVEMDATYDMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO2/c1-4-12(3,6-7-13)14-11(15)10-9(2)5-8-16-10/h9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of N-(1-chloro-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide?
N-(1-chloro-3-methylpentan-3-yl)-3-methyloxolane-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-(1-chloro-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide is sourced from PubChem (CID 106168130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).