tert-butyl N-(1-cyclopropyl-2-oxobut-3-ynyl)carbamate

C12H17NO3 — CID 165471005

IUPACtert-butyl N-(1-cyclopropyl-2-oxobut-3-ynyl)carbamate
SMILESC#CC(=O)C(NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C12H17NO3/c1-5-9(14)10(8-6-7-8)13-11(15)16-12(2,3)4/h1,8,10H,6-7H2,2-4H3,(H,13,15)
InChIKeyBNRBWFOJGCUQOS-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.49
Rot. Bonds3

About tert-butyl N-(1-cyclopropyl-2-oxobut-3-ynyl)carbamate

tert-butyl N-(1-cyclopropyl-2-oxobut-3-ynyl)carbamate (PubChem CID 165471005) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is tert-butyl N-(1-cyclopropyl-2-oxobut-3-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-cyclopropyl-2-oxobut-3-ynyl)carbamate
PubChem CID165471005
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nametert-butyl N-(1-cyclopropyl-2-oxobut-3-ynyl)carbamate
SMILESC#CC(=O)C(NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C12H17NO3/c1-5-9(14)10(8-6-7-8)13-11(15)16-12(2,3)4/h1,8,10H,6-7H2,2-4H3,(H,13,15)
InChIKeyBNRBWFOJGCUQOS-UHFFFAOYSA-N
XLogP1.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamate
CID 130156540
tert-butyl N-[(1S)-1-cyclopropyl-2-(dimethylamino)-2-oxoethyl]carbamate
CID 86678914
tert-butyl N-(3-oxopent-4-yn-2-yl)carbamate
CID 85365205
tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate
CID 87401436
tert-butyl N-(2-amino-1-cyclohexyl-2-oxoethyl)carbamate
CID 75423323
cesium;carbanide;2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 156707801
(2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid
CID 153287072
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-piperidin-4-ylacetate
CID 86309585
tert-butyl N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)carbamate
CID 62666468
tert-butyl N-[1-cyclobutyl-2-(2-methylhydrazinyl)-2-oxoethyl]carbamate
CID 116849479
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608
tert-butyl N-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-1-cyclopropyl-2-isocyanatoethanone
CID 158464133

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-cyclopropyl-2-oxobut-3-ynyl)carbamate?
The IUPAC name of tert-butyl N-(1-cyclopropyl-2-oxobut-3-ynyl)carbamate (CID 165471005) is tert-butyl N-(1-cyclopropyl-2-oxobut-3-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-(1-cyclopropyl-2-oxobut-3-ynyl)carbamate?
The canonical SMILES for tert-butyl N-(1-cyclopropyl-2-oxobut-3-ynyl)carbamate is C#CC(=O)C(NC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-(1-cyclopropyl-2-oxobut-3-ynyl)carbamate?
The InChIKey is BNRBWFOJGCUQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-5-9(14)10(8-6-7-8)13-11(15)16-12(2,3)4/h1,8,10H,6-7H2,2-4H3,(H,13,15).
What are the key properties of tert-butyl N-(1-cyclopropyl-2-oxobut-3-ynyl)carbamate?
tert-butyl N-(1-cyclopropyl-2-oxobut-3-ynyl)carbamate has a molecular weight of 223.27 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-cyclopropyl-2-oxobut-3-ynyl)carbamate is sourced from PubChem (CID 165471005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).