methyl N-[(2S,4R)-4-nonyl-1,3-dioxolan-2-yl]carbamate

C14H27NO4 — CID 98461368

IUPACmethyl N-[(2S,4R)-4-nonyl-1,3-dioxolan-2-yl]carbamate
SMILESCCCCCCCCC[C@@H]1CO[C@H](NC(=O)OC)O1
InChIInChI=1S/C14H27NO4/c1-3-4-5-6-7-8-9-10-12-11-18-14(19-12)15-13(16)17-2/h12,14H,3-11H2,1-2H3,(H,15,16)/t12-,14+/m1/s1
InChIKeySXUFKOKRMISASY-OCCSQVGLSA-N
MW273.37 g/mol
LogP3.18
Rot. Bonds9

About methyl N-[(2S,4R)-4-nonyl-1,3-dioxolan-2-yl]carbamate

methyl N-[(2S,4R)-4-nonyl-1,3-dioxolan-2-yl]carbamate (PubChem CID 98461368) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is methyl N-[(2S,4R)-4-nonyl-1,3-dioxolan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,4R)-4-nonyl-1,3-dioxolan-2-yl]carbamate
PubChem CID98461368
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Namemethyl N-[(2S,4R)-4-nonyl-1,3-dioxolan-2-yl]carbamate
SMILESCCCCCCCCC[C@@H]1CO[C@H](NC(=O)OC)O1
InChIInChI=1S/C14H27NO4/c1-3-4-5-6-7-8-9-10-12-11-18-14(19-12)15-13(16)17-2/h12,14H,3-11H2,1-2H3,(H,15,16)/t12-,14+/m1/s1
InChIKeySXUFKOKRMISASY-OCCSQVGLSA-N
XLogP3.18
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-[(2S,4R)-4-nonyl-1,3-dioxolan-2-yl]carbamate 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 methyl N-[(2S,4R)-4-nonyl-1,3-dioxolan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,4R)-4-nonyl-1,3-dioxolan-2-yl]carbamate (CID 98461368) is methyl N-[(2S,4R)-4-nonyl-1,3-dioxolan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,4R)-4-nonyl-1,3-dioxolan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,4R)-4-nonyl-1,3-dioxolan-2-yl]carbamate is CCCCCCCCC[C@@H]1CO[C@H](NC(=O)OC)O1.
What is the InChIKey of methyl N-[(2S,4R)-4-nonyl-1,3-dioxolan-2-yl]carbamate?
The InChIKey is SXUFKOKRMISASY-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H27NO4/c1-3-4-5-6-7-8-9-10-12-11-18-14(19-12)15-13(16)17-2/h12,14H,3-11H2,1-2H3,(H,15,16)/t12-,14+/m1/s1.
What are the key properties of methyl N-[(2S,4R)-4-nonyl-1,3-dioxolan-2-yl]carbamate?
methyl N-[(2S,4R)-4-nonyl-1,3-dioxolan-2-yl]carbamate has a molecular weight of 273.37 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,4R)-4-nonyl-1,3-dioxolan-2-yl]carbamate is sourced from PubChem (CID 98461368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).