tert-butyl N-(5-oxopent-1-en-3-yl)carbamate

C10H17NO3 — CID 87517564

IUPACtert-butyl N-(5-oxopent-1-en-3-yl)carbamate
SMILESC=CC(CC=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO3/c1-5-8(6-7-12)11-9(13)14-10(2,3)4/h5,7-8H,1,6H2,2-4H3,(H,11,13)
InChIKeyJMUPFNSOKZVKTF-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.65
Rot. Bonds4

About tert-butyl N-(5-oxopent-1-en-3-yl)carbamate

tert-butyl N-(5-oxopent-1-en-3-yl)carbamate (PubChem CID 87517564) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is tert-butyl N-(5-oxopent-1-en-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-oxopent-1-en-3-yl)carbamate
PubChem CID87517564
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nametert-butyl N-(5-oxopent-1-en-3-yl)carbamate
SMILESC=CC(CC=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO3/c1-5-8(6-7-12)11-9(13)14-10(2,3)4/h5,7-8H,1,6H2,2-4H3,(H,11,13)
InChIKeyJMUPFNSOKZVKTF-UHFFFAOYSA-N
XLogP1.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 10443257
tert-butyl N-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111
ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 95898092
tert-butyl N-(5-methylsulfanylpent-1-en-3-yl)carbamate
CID 90058718
tert-butyl N-[(3S,5R)-5-hydroxyoct-1-en-3-yl]carbamate
CID 44605568
tert-butyl N-(1-oxohex-4-en-2-yl)carbamate
CID 71437064
tert-butyl N-(4,4-dimethylpent-1-en-3-yl)carbamate
CID 101062005
tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate
CID 20726934
tert-butyl N-[(Z,3R)-hex-4-en-3-yl]carbamate
CID 45091925
tert-butyl N-[(E,3S)-hex-4-en-3-yl]carbamate
CID 102602622
tert-butyl N-[(2S,3R)-3-hydroxypent-4-en-2-yl]carbamate
CID 14541317

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-oxopent-1-en-3-yl)carbamate?
The IUPAC name of tert-butyl N-(5-oxopent-1-en-3-yl)carbamate (CID 87517564) is tert-butyl N-(5-oxopent-1-en-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-oxopent-1-en-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-oxopent-1-en-3-yl)carbamate is C=CC(CC=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(5-oxopent-1-en-3-yl)carbamate?
The InChIKey is JMUPFNSOKZVKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-8(6-7-12)11-9(13)14-10(2,3)4/h5,7-8H,1,6H2,2-4H3,(H,11,13).
What are the key properties of tert-butyl N-(5-oxopent-1-en-3-yl)carbamate?
tert-butyl N-(5-oxopent-1-en-3-yl)carbamate has a molecular weight of 199.25 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-oxopent-1-en-3-yl)carbamate is sourced from PubChem (CID 87517564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).