tert-butyl N-(2-cyclopropylethynyl)carbamate

C10H15NO2 — CID 172603629

IUPACtert-butyl N-(2-cyclopropylethynyl)carbamate
SMILESCC(C)(C)OC(=O)NC#CC1CC1
InChIInChI=1S/C10H15NO2/c1-10(2,3)13-9(12)11-7-6-8-4-5-8/h8H,4-5H2,1-3H3,(H,11,12)
InChIKeyYHWFBXDCMIORQV-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.88
Rot. Bonds

About tert-butyl N-(2-cyclopropylethynyl)carbamate

tert-butyl N-(2-cyclopropylethynyl)carbamate (PubChem CID 172603629) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is tert-butyl N-(2-cyclopropylethynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-cyclopropylethynyl)carbamate
PubChem CID172603629
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nametert-butyl N-(2-cyclopropylethynyl)carbamate
SMILESCC(C)(C)OC(=O)NC#CC1CC1
InChIInChI=1S/C10H15NO2/c1-10(2,3)13-9(12)11-7-6-8-4-5-8/h8H,4-5H2,1-3H3,(H,11,12)
InChIKeyYHWFBXDCMIORQV-UHFFFAOYSA-N
XLogP1.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid
CID 87790034
tert-butyl N-[(4-ethynylcyclohexyl)methyl]carbamate
CID 121207022
tert-butyl N-piperidin-1-ium-4-ylcarbamate
CID 6927761
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]carbamate
CID 141130030
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl (2R,3S)-2-amino-5-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 122379649
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
tert-butyl N-[(2S)-5-cyclopropyl-3-oxo-1-phenylpent-4-yn-2-yl]carbamate
CID 71481723
tert-butyl N-[(1S,2S)-2-(ethylamino)cyclobutyl]carbamate
CID 162423539
tert-butyl N-[4-(2,2-dimethylpropanoyl)cyclohexyl]carbamate
CID 59470733
tert-butyl N-(1-methylpiperidin-4-yl)carbamate;ethane
CID 142994161

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-cyclopropylethynyl)carbamate?
The IUPAC name of tert-butyl N-(2-cyclopropylethynyl)carbamate (CID 172603629) is tert-butyl N-(2-cyclopropylethynyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-cyclopropylethynyl)carbamate?
The canonical SMILES for tert-butyl N-(2-cyclopropylethynyl)carbamate is CC(C)(C)OC(=O)NC#CC1CC1.
What is the InChIKey of tert-butyl N-(2-cyclopropylethynyl)carbamate?
The InChIKey is YHWFBXDCMIORQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-10(2,3)13-9(12)11-7-6-8-4-5-8/h8H,4-5H2,1-3H3,(H,11,12).
What are the key properties of tert-butyl N-(2-cyclopropylethynyl)carbamate?
tert-butyl N-(2-cyclopropylethynyl)carbamate has a molecular weight of 181.23 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-cyclopropylethynyl)carbamate is sourced from PubChem (CID 172603629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).