tert-butyl N-[(2S,4S)-4-methylhept-6-en-2-yl]carbamate

C13H25NO2 — CID 87202862

IUPACtert-butyl N-[(2S,4S)-4-methylhept-6-en-2-yl]carbamate
SMILESC=CC[C@H](C)C[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO2/c1-7-8-10(2)9-11(3)14-12(15)16-13(4,5)6/h7,10-11H,1,8-9H2,2-6H3,(H,14,15)/t10-,11-/m0/s1
InChIKeyFXJJGWJBHHDZQF-QWRGUYRKSA-N
MW227.35 g/mol
LogP3.50
Rot. Bonds5

About tert-butyl N-[(2S,4S)-4-methylhept-6-en-2-yl]carbamate

tert-butyl N-[(2S,4S)-4-methylhept-6-en-2-yl]carbamate (PubChem CID 87202862) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is tert-butyl N-[(2S,4S)-4-methylhept-6-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,4S)-4-methylhept-6-en-2-yl]carbamate
PubChem CID87202862
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nametert-butyl N-[(2S,4S)-4-methylhept-6-en-2-yl]carbamate
SMILESC=CC[C@H](C)C[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO2/c1-7-8-10(2)9-11(3)14-12(15)16-13(4,5)6/h7,10-11H,1,8-9H2,2-6H3,(H,14,15)/t10-,11-/m0/s1
InChIKeyFXJJGWJBHHDZQF-QWRGUYRKSA-N
XLogP3.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,4S)-4-methylhept-6-en-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 tert-butyl N-[(2S,4S)-4-methylhept-6-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,4S)-4-methylhept-6-en-2-yl]carbamate (CID 87202862) is tert-butyl N-[(2S,4S)-4-methylhept-6-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,4S)-4-methylhept-6-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,4S)-4-methylhept-6-en-2-yl]carbamate is C=CC[C@H](C)C[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,4S)-4-methylhept-6-en-2-yl]carbamate?
The InChIKey is FXJJGWJBHHDZQF-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H25NO2/c1-7-8-10(2)9-11(3)14-12(15)16-13(4,5)6/h7,10-11H,1,8-9H2,2-6H3,(H,14,15)/t10-,11-/m0/s1.
What are the key properties of tert-butyl N-[(2S,4S)-4-methylhept-6-en-2-yl]carbamate?
tert-butyl N-[(2S,4S)-4-methylhept-6-en-2-yl]carbamate has a molecular weight of 227.35 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,4S)-4-methylhept-6-en-2-yl]carbamate is sourced from PubChem (CID 87202862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).