ethyl N-but-3-ynylcarbamate

C7H11NO2 — CID 22313149

IUPACethyl N-but-3-ynylcarbamate
SMILESC#CCCNC(=O)OCC
InChIInChI=1S/C7H11NO2/c1-3-5-6-8-7(9)10-4-2/h1H,4-6H2,2H3,(H,8,9)
InChIKeyPQKRPMFZFRHVNP-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.76
Rot. Bonds3

About ethyl N-but-3-ynylcarbamate

ethyl N-but-3-ynylcarbamate (PubChem CID 22313149) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is ethyl N-but-3-ynylcarbamate.

Molecular Properties

Compound Nameethyl N-but-3-ynylcarbamate
PubChem CID22313149
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Nameethyl N-but-3-ynylcarbamate
SMILESC#CCCNC(=O)OCC
InChIInChI=1S/C7H11NO2/c1-3-5-6-8-7(9)10-4-2/h1H,4-6H2,2H3,(H,8,9)
InChIKeyPQKRPMFZFRHVNP-UHFFFAOYSA-N
XLogP0.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-propylcarbamate
CID 12199
ethyl N-(3-prop-2-ynoxypropyl)carbamate
CID 142615983
ethyl N-[2-(methylamino)ethyl]carbamate
CID 20763174
but-3-ynyl N-(3-triethoxysilylpropyl)carbamate
CID 71441394
1,3-bis(but-3-ynyl)urea
CID 21388713
ethyl N-(4,4-dihydroxybutyl)carbamate
CID 87555159
ethyl N-[2-(ethoxycarbonylamino)ethoxy]carbamate
CID 71777323
azane;ethyl N-ethylcarbamate
CID 88547448
ethyl N-[3-(methylamino)-3-oxopropyl]carbamate
CID 60762452
ethyl N-pentylcarbamate;molecular hydrogen
CID 144707545
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
methyl N-hex-5-ynylcarbamate
CID 103758218

Frequently Asked Questions

What is the IUPAC name of ethyl N-but-3-ynylcarbamate?
The IUPAC name of ethyl N-but-3-ynylcarbamate (CID 22313149) is ethyl N-but-3-ynylcarbamate.
What is the SMILES notation for ethyl N-but-3-ynylcarbamate?
The canonical SMILES for ethyl N-but-3-ynylcarbamate is C#CCCNC(=O)OCC.
What is the InChIKey of ethyl N-but-3-ynylcarbamate?
The InChIKey is PQKRPMFZFRHVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-3-5-6-8-7(9)10-4-2/h1H,4-6H2,2H3,(H,8,9).
What are the key properties of ethyl N-but-3-ynylcarbamate?
ethyl N-but-3-ynylcarbamate has a molecular weight of 141.17 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-but-3-ynylcarbamate is sourced from PubChem (CID 22313149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).