tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate

C24H48N2O6 — CID 123256020

IUPACtert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate
SMILESCOCCC/C=C(/C)NC(=O)OC(C)(C)C.COCCCC[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3.C12H23NO3/c2*1-10(8-6-7-9-15-5)13-11(14)16-12(2,3)4/h10H,6-9H2,1-5H3,(H,13,14);8H,6-7,9H2,1-5H3,(H,13,14)/b;10-8-/t10-;/m1./s1
InChIKeyIGUZXROXQLBFBM-QJUPZENJSA-N
MW460.66 g/mol
LogP5.56
Rot. Bonds11

About tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate

tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate (PubChem CID 123256020) has the molecular formula C24H48N2O6 and a molecular weight of 460.66 g/mol. Its IUPAC name is tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate
PubChem CID123256020
Molecular FormulaC24H48N2O6
Molecular Weight460.66 g/mol
Exact Mass460.35
IUPAC Nametert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate
SMILESCOCCC/C=C(/C)NC(=O)OC(C)(C)C.COCCCC[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3.C12H23NO3/c2*1-10(8-6-7-9-15-5)13-11(14)16-12(2,3)4/h10H,6-9H2,1-5H3,(H,13,14);8H,6-7,9H2,1-5H3,(H,13,14)/b;10-8-/t10-;/m1./s1
InChIKeyIGUZXROXQLBFBM-QJUPZENJSA-N
XLogP5.56
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-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-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate (CID 123256020) is tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate is COCCC/C=C(/C)NC(=O)OC(C)(C)C.COCCCC[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate?
The InChIKey is IGUZXROXQLBFBM-QJUPZENJSA-N. The full InChI is InChI=1S/C12H25NO3.C12H23NO3/c2*1-10(8-6-7-9-15-5)13-11(14)16-12(2,3)4/h10H,6-9H2,1-5H3,(H,13,14);8H,6-7,9H2,1-5H3,(H,13,14)/b;10-8-/t10-;/m1./s1.
What are the key properties of tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate?
tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate has a molecular weight of 460.66 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate is sourced from PubChem (CID 123256020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).