but-2-ynyl N-(1-methylcyclopropyl)carbamate

C9H13NO2 — CID 21354776

IUPACbut-2-ynyl N-(1-methylcyclopropyl)carbamate
SMILESCC#CCOC(=O)NC1(C)CC1
InChIInChI=1S/C9H13NO2/c1-3-4-7-12-8(11)10-9(2)5-6-9/h5-7H2,1-2H3,(H,10,11)
InChIKeyKJTXWROULODFHV-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.29
Rot. Bonds2

About but-2-ynyl N-(1-methylcyclopropyl)carbamate

but-2-ynyl N-(1-methylcyclopropyl)carbamate (PubChem CID 21354776) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is but-2-ynyl N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Namebut-2-ynyl N-(1-methylcyclopropyl)carbamate
PubChem CID21354776
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namebut-2-ynyl N-(1-methylcyclopropyl)carbamate
SMILESCC#CCOC(=O)NC1(C)CC1
InChIInChI=1S/C9H13NO2/c1-3-4-7-12-8(11)10-9(2)5-6-9/h5-7H2,1-2H3,(H,10,11)
InChIKeyKJTXWROULODFHV-UHFFFAOYSA-N
XLogP1.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.29
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

but-2-ynyl N-ethylcarbamate
CID 91110394
octyl 1-(but-2-ynoxycarbonylamino)cyclopentane-1-carboxylate
CID 91727342
ethyl N-(1-methylcyclopropyl)carbamate;fluorocyclopentane
CID 169143693
but-2-ynyl 3-oxobutanoate
CID 10241009
but-2-ynyl 3-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 73438470
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
methyl 2-(1-methylcyclopropanecarbonyl)hex-4-ynoate
CID 131883204
bis(but-2-ynyl) 2-butan-2-ylpropanedioate
CID 130210137
2-but-2-ynoxycarbonyl-3-methylbutanoic acid
CID 130219836
but-2-ynyl pyrrolidine-1-carboxylate
CID 141248106
but-2-ynyl prop-2-enoate
CID 14910874
but-2-ynyl dimethylphosphorylformate
CID 122645283

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl N-(1-methylcyclopropyl)carbamate?
The IUPAC name of but-2-ynyl N-(1-methylcyclopropyl)carbamate (CID 21354776) is but-2-ynyl N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for but-2-ynyl N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for but-2-ynyl N-(1-methylcyclopropyl)carbamate is CC#CCOC(=O)NC1(C)CC1.
What is the InChIKey of but-2-ynyl N-(1-methylcyclopropyl)carbamate?
The InChIKey is KJTXWROULODFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-4-7-12-8(11)10-9(2)5-6-9/h5-7H2,1-2H3,(H,10,11).
What are the key properties of but-2-ynyl N-(1-methylcyclopropyl)carbamate?
but-2-ynyl N-(1-methylcyclopropyl)carbamate has a molecular weight of 167.21 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 21354776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).