tert-butyl N-[(3E)-3-(hydroxymethylidene)cyclohexyl]carbamate

C12H21NO3 — CID 139566496

IUPACtert-butyl N-[(3E)-3-(hydroxymethylidene)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC/C(=C\O)C1
InChIInChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-10-6-4-5-9(7-10)8-14/h8,10,14H,4-7H2,1-3H3,(H,13,15)/b9-8+
InChIKeyQFBFJAIXORBFEP-CMDGGOBGSA-N
MW227.30 g/mol
LogP2.90
Rot. Bonds1

About tert-butyl N-[(3E)-3-(hydroxymethylidene)cyclohexyl]carbamate

tert-butyl N-[(3E)-3-(hydroxymethylidene)cyclohexyl]carbamate (PubChem CID 139566496) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl N-[(3E)-3-(hydroxymethylidene)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3E)-3-(hydroxymethylidene)cyclohexyl]carbamate
PubChem CID139566496
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl N-[(3E)-3-(hydroxymethylidene)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC/C(=C\O)C1
InChIInChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-10-6-4-5-9(7-10)8-14/h8,10,14H,4-7H2,1-3H3,(H,13,15)/b9-8+
InChIKeyQFBFJAIXORBFEP-CMDGGOBGSA-N
XLogP2.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-ethylidenecyclopentyl)carbamate
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tert-butyl N-[(1R)-3-(difluoromethylidene)cyclohexyl]carbamate
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2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentylidene]acetic acid
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tert-butyl N-(4-methylidenecycloheptyl)carbamate
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tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
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tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate
CID 118227156
tert-butyl N-(7-methyl-3-bicyclo[4.1.0]hept-1(6)-enyl)carbamate
CID 158695035
tert-butyl N-(1-cyclopropylazocan-5-yl)carbamate
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tert-butyl N-(oxan-3-yl)carbamate
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tert-butyl N-(thian-3-yl)carbamate
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tert-butyl N-[(1R)-3-aminocyclohexyl]carbamate
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tert-butyl N-[3-(cyclobutylamino)cyclopentyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3E)-3-(hydroxymethylidene)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(3E)-3-(hydroxymethylidene)cyclohexyl]carbamate (CID 139566496) is tert-butyl N-[(3E)-3-(hydroxymethylidene)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3E)-3-(hydroxymethylidene)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(3E)-3-(hydroxymethylidene)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC/C(=C\O)C1.
What is the InChIKey of tert-butyl N-[(3E)-3-(hydroxymethylidene)cyclohexyl]carbamate?
The InChIKey is QFBFJAIXORBFEP-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-10-6-4-5-9(7-10)8-14/h8,10,14H,4-7H2,1-3H3,(H,13,15)/b9-8+.
What are the key properties of tert-butyl N-[(3E)-3-(hydroxymethylidene)cyclohexyl]carbamate?
tert-butyl N-[(3E)-3-(hydroxymethylidene)cyclohexyl]carbamate has a molecular weight of 227.30 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3E)-3-(hydroxymethylidene)cyclohexyl]carbamate is sourced from PubChem (CID 139566496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).