tert-butyl N-[(2S)-1-oxopent-4-en-2-yl]carbamate

C10H17NO3 — CID 59168041

IUPACtert-butyl N-[(2S)-1-oxopent-4-en-2-yl]carbamate
SMILESC=CC[C@@H](C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO3/c1-5-6-8(7-12)11-9(13)14-10(2,3)4/h5,7-8H,1,6H2,2-4H3,(H,11,13)/t8-/m0/s1
InChIKeyGMYPPCWLFSPQMK-QMMMGPOBSA-N
MW199.25 g/mol
LogP1.65
Rot. Bonds4

About tert-butyl N-[(2S)-1-oxopent-4-en-2-yl]carbamate

tert-butyl N-[(2S)-1-oxopent-4-en-2-yl]carbamate (PubChem CID 59168041) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxopent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxopent-4-en-2-yl]carbamate
PubChem CID59168041
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nametert-butyl N-[(2S)-1-oxopent-4-en-2-yl]carbamate
SMILESC=CC[C@@H](C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO3/c1-5-6-8(7-12)11-9(13)14-10(2,3)4/h5,7-8H,1,6H2,2-4H3,(H,11,13)/t8-/m0/s1
InChIKeyGMYPPCWLFSPQMK-QMMMGPOBSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxopent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxopent-4-en-2-yl]carbamate (CID 59168041) is tert-butyl N-[(2S)-1-oxopent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxopent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxopent-4-en-2-yl]carbamate is C=CC[C@@H](C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-oxopent-4-en-2-yl]carbamate?
The InChIKey is GMYPPCWLFSPQMK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-6-8(7-12)11-9(13)14-10(2,3)4/h5,7-8H,1,6H2,2-4H3,(H,11,13)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxopent-4-en-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxopent-4-en-2-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-[(2S)-1-oxopent-4-en-2-yl]carbamate is sourced from PubChem (CID 59168041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).