tert-butyl N-(4-ethynylcyclohexa-2,4-dien-1-yl)carbamate

C13H17NO2 — CID 129171804

IUPACtert-butyl N-(4-ethynylcyclohexa-2,4-dien-1-yl)carbamate
SMILESC#CC1=CCC(NC(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C13H17NO2/c1-5-10-6-8-11(9-7-10)14-12(15)16-13(2,3)4/h1,6-8,11H,9H2,2-4H3,(H,14,15)
InChIKeySGPZXYHIZZSXEC-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.40
Rot. Bonds1

About tert-butyl N-(4-ethynylcyclohexa-2,4-dien-1-yl)carbamate

tert-butyl N-(4-ethynylcyclohexa-2,4-dien-1-yl)carbamate (PubChem CID 129171804) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is tert-butyl N-(4-ethynylcyclohexa-2,4-dien-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-ethynylcyclohexa-2,4-dien-1-yl)carbamate
PubChem CID129171804
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nametert-butyl N-(4-ethynylcyclohexa-2,4-dien-1-yl)carbamate
SMILESC#CC1=CCC(NC(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C13H17NO2/c1-5-10-6-8-11(9-7-10)14-12(15)16-13(2,3)4/h1,6-8,11H,9H2,2-4H3,(H,14,15)
InChIKeySGPZXYHIZZSXEC-UHFFFAOYSA-N
XLogP2.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.40
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

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CID 24728871
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
(1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 91827558
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419
tert-butyl N-[(1S,4R)-4-(2-methylprop-2-enoyl)cyclopent-2-en-1-yl]carbamate
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tert-butyl N-[(1R)-3-cyanocyclopent-2-en-1-yl]carbamate
CID 118685831
tert-butyl N-(6-chloro-3,4-dihydropyridin-4-yl)carbamate
CID 139419498
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 70805737
methyl (1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 86313516
(1R,4S)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid
CID 59833565
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl]boronic acid
CID 167739628

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-ethynylcyclohexa-2,4-dien-1-yl)carbamate?
The IUPAC name of tert-butyl N-(4-ethynylcyclohexa-2,4-dien-1-yl)carbamate (CID 129171804) is tert-butyl N-(4-ethynylcyclohexa-2,4-dien-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-ethynylcyclohexa-2,4-dien-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-ethynylcyclohexa-2,4-dien-1-yl)carbamate is C#CC1=CCC(NC(=O)OC(C)(C)C)C=C1.
What is the InChIKey of tert-butyl N-(4-ethynylcyclohexa-2,4-dien-1-yl)carbamate?
The InChIKey is SGPZXYHIZZSXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-5-10-6-8-11(9-7-10)14-12(15)16-13(2,3)4/h1,6-8,11H,9H2,2-4H3,(H,14,15).
What are the key properties of tert-butyl N-(4-ethynylcyclohexa-2,4-dien-1-yl)carbamate?
tert-butyl N-(4-ethynylcyclohexa-2,4-dien-1-yl)carbamate has a molecular weight of 219.28 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-ethynylcyclohexa-2,4-dien-1-yl)carbamate is sourced from PubChem (CID 129171804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).