tert-butyl N-cyclopropyl-N-(2-ethynylphenyl)carbamate

C16H19NO2 — CID 175318373

IUPACtert-butyl N-cyclopropyl-N-(2-ethynylphenyl)carbamate
SMILESC#Cc1ccccc1N(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C16H19NO2/c1-5-12-8-6-7-9-14(12)17(13-10-11-13)15(18)19-16(2,3)4/h1,6-9,13H,10-11H2,2-4H3
InChIKeySBZXTXYLRVXYNT-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.57
Rot. Bonds2

About tert-butyl N-cyclopropyl-N-(2-ethynylphenyl)carbamate

tert-butyl N-cyclopropyl-N-(2-ethynylphenyl)carbamate (PubChem CID 175318373) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-(2-ethynylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-(2-ethynylphenyl)carbamate
PubChem CID175318373
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Nametert-butyl N-cyclopropyl-N-(2-ethynylphenyl)carbamate
SMILESC#Cc1ccccc1N(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C16H19NO2/c1-5-12-8-6-7-9-14(12)17(13-10-11-13)15(18)19-16(2,3)4/h1,6-9,13H,10-11H2,2-4H3
InChIKeySBZXTXYLRVXYNT-UHFFFAOYSA-N
XLogP3.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
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-(cyclohexen-1-yl)-N-(2-ethynylphenyl)carbamate
CID 175318372
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18010929
tert-butyl N-cyclopropyl-N-pyrimidin-4-ylcarbamate
CID 67382235
tert-butyl N-[1-[cyclopropyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010931
tert-butyl N-(4-ethenylcyclohexyl)-N-pyridin-2-ylcarbamate
CID 134394425
tert-butyl N-phenyl-N-[(3S)-pyrrolidin-3-yl]carbamate
CID 129353875
tert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate
CID 154814899
tert-butyl N-cyclopropyl-N-(6-nitro-3-pyridinyl)carbamate
CID 66907125
tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate
CID 16748153
tert-butyl N-(2-amino-4-methylphenyl)-N-piperidin-4-ylcarbamate
CID 69046351
tert-butyl N-[4-[[[amino(anilino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate
CID 111456531
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate
CID 18012069

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-(2-ethynylphenyl)carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-(2-ethynylphenyl)carbamate (CID 175318373) is tert-butyl N-cyclopropyl-N-(2-ethynylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-(2-ethynylphenyl)carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-(2-ethynylphenyl)carbamate is C#Cc1ccccc1N(C(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-(2-ethynylphenyl)carbamate?
The InChIKey is SBZXTXYLRVXYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-5-12-8-6-7-9-14(12)17(13-10-11-13)15(18)19-16(2,3)4/h1,6-9,13H,10-11H2,2-4H3.
What are the key properties of tert-butyl N-cyclopropyl-N-(2-ethynylphenyl)carbamate?
tert-butyl N-cyclopropyl-N-(2-ethynylphenyl)carbamate has a molecular weight of 257.33 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-(2-ethynylphenyl)carbamate is sourced from PubChem (CID 175318373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).