tert-butyl N-(3-isocyanocyclopent-2-en-1-yl)carbamate

C11H16N2O2 — CID 123304460

IUPACtert-butyl N-(3-isocyanocyclopent-2-en-1-yl)carbamate
SMILES[C-]#[N+]C1=CC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-9-6-5-8(7-9)12-4/h7,9H,5-6H2,1-3H3,(H,13,14)
InChIKeyUDOYBAXKEWOWIG-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.48
Rot. Bonds1

About tert-butyl N-(3-isocyanocyclopent-2-en-1-yl)carbamate

tert-butyl N-(3-isocyanocyclopent-2-en-1-yl)carbamate (PubChem CID 123304460) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is tert-butyl N-(3-isocyanocyclopent-2-en-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-isocyanocyclopent-2-en-1-yl)carbamate
PubChem CID123304460
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Nametert-butyl N-(3-isocyanocyclopent-2-en-1-yl)carbamate
SMILES[C-]#[N+]C1=CC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-9-6-5-8(7-9)12-4/h7,9H,5-6H2,1-3H3,(H,13,14)
InChIKeyUDOYBAXKEWOWIG-UHFFFAOYSA-N
XLogP2.48
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R)-3-cyanocyclopent-2-en-1-yl]carbamate
CID 118685831
hydroxy-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl]pentyl]-oxophosphanium
CID 69104475
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl]-pentylphosphinic acid
CID 22281269
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
CID 122525569
tert-butyl N-[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclopent-2-en-1-yl]carbamate
CID 86639535
tert-butyl N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 129371230
tert-butyl N-(6-chloro-3,4-dihydropyridin-4-yl)carbamate
CID 139419498
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 129379453
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
tert-butyl N-[3-(3-methyl-2-phenyl-2H-pyridin-1-yl)cyclopent-2-en-1-yl]carbamate
CID 175243094
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-isocyanocyclopent-2-en-1-yl)carbamate?
The IUPAC name of tert-butyl N-(3-isocyanocyclopent-2-en-1-yl)carbamate (CID 123304460) is tert-butyl N-(3-isocyanocyclopent-2-en-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-isocyanocyclopent-2-en-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-isocyanocyclopent-2-en-1-yl)carbamate is [C-]#[N+]C1=CC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-(3-isocyanocyclopent-2-en-1-yl)carbamate?
The InChIKey is UDOYBAXKEWOWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-9-6-5-8(7-9)12-4/h7,9H,5-6H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-(3-isocyanocyclopent-2-en-1-yl)carbamate?
tert-butyl N-(3-isocyanocyclopent-2-en-1-yl)carbamate has a molecular weight of 208.26 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-isocyanocyclopent-2-en-1-yl)carbamate is sourced from PubChem (CID 123304460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).