tert-butyl N-(3-oxopent-4-yn-2-yl)carbamate

C10H15NO3 — CID 85365205

IUPACtert-butyl N-(3-oxopent-4-yn-2-yl)carbamate
SMILESC#CC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H15NO3/c1-6-8(12)7(2)11-9(13)14-10(3,4)5/h1,7H,2-5H3,(H,11,13)
InChIKeyORWMWRACYUCKEO-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.10
Rot. Bonds2

About tert-butyl N-(3-oxopent-4-yn-2-yl)carbamate

tert-butyl N-(3-oxopent-4-yn-2-yl)carbamate (PubChem CID 85365205) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is tert-butyl N-(3-oxopent-4-yn-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-oxopent-4-yn-2-yl)carbamate
PubChem CID85365205
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nametert-butyl N-(3-oxopent-4-yn-2-yl)carbamate
SMILESC#CC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H15NO3/c1-6-8(12)7(2)11-9(13)14-10(3,4)5/h1,7H,2-5H3,(H,11,13)
InChIKeyORWMWRACYUCKEO-UHFFFAOYSA-N
XLogP1.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.10
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-(4,4-dimethyl-3-oxopentan-2-yl)carbamate
CID 72641150
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-(1-cyclopropyl-2-oxobut-3-ynyl)carbamate
CID 165471005
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
(3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 131218171
O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 162514710
tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate
CID 58241875
tert-butyl N-[(3S)-4-oxopent-1-yn-3-yl]carbamate
CID 126732212
tert-butyl N-[1-(tert-butylamino)-1-oxopropan-2-yl]carbamate
CID 47152929
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid
CID 11790189
tert-butyl N-(3-bromobut-3-en-2-yl)carbamate
CID 166659302

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-oxopent-4-yn-2-yl)carbamate?
The IUPAC name of tert-butyl N-(3-oxopent-4-yn-2-yl)carbamate (CID 85365205) is tert-butyl N-(3-oxopent-4-yn-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-oxopent-4-yn-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-oxopent-4-yn-2-yl)carbamate is C#CC(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-oxopent-4-yn-2-yl)carbamate?
The InChIKey is ORWMWRACYUCKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-6-8(12)7(2)11-9(13)14-10(3,4)5/h1,7H,2-5H3,(H,11,13).
What are the key properties of tert-butyl N-(3-oxopent-4-yn-2-yl)carbamate?
tert-butyl N-(3-oxopent-4-yn-2-yl)carbamate has a molecular weight of 197.23 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-oxopent-4-yn-2-yl)carbamate is sourced from PubChem (CID 85365205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).