tert-butyl N-[(4-ethynylcyclohexyl)methyl]carbamate

C14H23NO2 — CID 121207022

IUPACtert-butyl N-[(4-ethynylcyclohexyl)methyl]carbamate
SMILESC#CC1CCC(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H23NO2/c1-5-11-6-8-12(9-7-11)10-15-13(16)17-14(2,3)4/h1,11-12H,6-10H2,2-4H3,(H,15,16)
InChIKeyQCBDGAXQZUXRTG-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.95
Rot. Bonds2

About tert-butyl N-[(4-ethynylcyclohexyl)methyl]carbamate

tert-butyl N-[(4-ethynylcyclohexyl)methyl]carbamate (PubChem CID 121207022) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is tert-butyl N-[(4-ethynylcyclohexyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-ethynylcyclohexyl)methyl]carbamate
PubChem CID121207022
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nametert-butyl N-[(4-ethynylcyclohexyl)methyl]carbamate
SMILESC#CC1CCC(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H23NO2/c1-5-11-6-8-12(9-7-11)10-15-13(16)17-14(2,3)4/h1,11-12H,6-10H2,2-4H3,(H,15,16)
InChIKeyQCBDGAXQZUXRTG-UHFFFAOYSA-N
XLogP2.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[4-(2-aminoacetyl)cyclohexyl]methyl]carbamate
CID 82379242
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[[4-(methylamino)cyclohexyl]methyl]carbamate
CID 58962901
tert-butyl N-[[4-(1-hydroxyethyl)cyclohexyl]methyl]carbamate
CID 22106811
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
tert-butyl N-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate
CID 141128397
tert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate
CID 86647903
tert-butyl N-[[4-(2-iminoacetyl)cyclohexyl]methyl]carbamate
CID 126593487
tert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 159364298
tert-butyl N-[[4-[[[N-(1-aminoprop-2-ynylidene)-N'-(chloromethyl)carbamimidoyl]amino]methyl]cyclohexyl]methyl]carbamate
CID 91089978
tert-butyl N-[(1-ethylsulfanylpiperidin-4-yl)methyl]carbamate
CID 130293559

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-ethynylcyclohexyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-ethynylcyclohexyl)methyl]carbamate (CID 121207022) is tert-butyl N-[(4-ethynylcyclohexyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-ethynylcyclohexyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-ethynylcyclohexyl)methyl]carbamate is C#CC1CCC(CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(4-ethynylcyclohexyl)methyl]carbamate?
The InChIKey is QCBDGAXQZUXRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-5-11-6-8-12(9-7-11)10-15-13(16)17-14(2,3)4/h1,11-12H,6-10H2,2-4H3,(H,15,16).
What are the key properties of tert-butyl N-[(4-ethynylcyclohexyl)methyl]carbamate?
tert-butyl N-[(4-ethynylcyclohexyl)methyl]carbamate has a molecular weight of 237.34 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-ethynylcyclohexyl)methyl]carbamate is sourced from PubChem (CID 121207022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).