tert-butyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C17H29NO4 — CID 168934468

IUPACtert-butyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@@H]1CC=C[C@@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H29NO4/c1-12-9-8-10-13(11-12)18(14(19)21-16(2,3)4)15(20)22-17(5,6)7/h8,10,12-13H,9,11H2,1-7H3/t12-,13-/m1/s1
InChIKeyLNAFZHPXCVKIJM-CHWSQXEVSA-N
MW311.42 g/mol
LogP4.51
Rot. Bonds1

About tert-butyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 168934468) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is tert-butyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID168934468
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nametert-butyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@@H]1CC=C[C@@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H29NO4/c1-12-9-8-10-13(11-12)18(14(19)21-16(2,3)4)15(20)22-17(5,6)7/h8,10,12-13H,9,11H2,1-7H3/t12-,13-/m1/s1
InChIKeyLNAFZHPXCVKIJM-CHWSQXEVSA-N
XLogP4.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 168934468) is tert-butyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C[C@@H]1CC=C[C@@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is LNAFZHPXCVKIJM-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H29NO4/c1-12-9-8-10-13(11-12)18(14(19)21-16(2,3)4)15(20)22-17(5,6)7/h8,10,12-13H,9,11H2,1-7H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 311.42 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 168934468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).