tert-butyl N-[(3S,4S)-4-methyl-5-oxopent-1-en-3-yl]carbamate

C11H19NO3 — CID 46188806

IUPACtert-butyl N-[(3S,4S)-4-methyl-5-oxopent-1-en-3-yl]carbamate
SMILESC=C[C@H](NC(=O)OC(C)(C)C)[C@H](C)C=O
InChIInChI=1S/C11H19NO3/c1-6-9(8(2)7-13)12-10(14)15-11(3,4)5/h6-9H,1H2,2-5H3,(H,12,14)/t8-,9+/m1/s1
InChIKeyAVZNJABGEXWDEV-BDAKNGLRSA-N
MW213.28 g/mol
LogP1.90
Rot. Bonds4

About tert-butyl N-[(3S,4S)-4-methyl-5-oxopent-1-en-3-yl]carbamate

tert-butyl N-[(3S,4S)-4-methyl-5-oxopent-1-en-3-yl]carbamate (PubChem CID 46188806) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-4-methyl-5-oxopent-1-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-4-methyl-5-oxopent-1-en-3-yl]carbamate
PubChem CID46188806
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl N-[(3S,4S)-4-methyl-5-oxopent-1-en-3-yl]carbamate
SMILESC=C[C@H](NC(=O)OC(C)(C)C)[C@H](C)C=O
InChIInChI=1S/C11H19NO3/c1-6-9(8(2)7-13)12-10(14)15-11(3,4)5/h6-9H,1H2,2-5H3,(H,12,14)/t8-,9+/m1/s1
InChIKeyAVZNJABGEXWDEV-BDAKNGLRSA-N
XLogP1.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.90
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

((S)-1-Formyl-pent-3-enyl)-carbamic acid tert-butyl ester
CID 44326889
tert-butyl N-[(Z,2S)-1-oxohex-4-en-2-yl]carbamate
CID 44326891
tert-butyl N-(4-methylpent-1-en-3-yl)carbamate
CID 13905154
Tert-butyl N-[(3S)-4-methylpent-1-EN-3-YL]carbamate
CID 13905155
tert-butyl N-(1-oxopent-4-en-2-yl)carbamate
CID 11252622
Tert-butyl N-[(2R)-1-oxopent-4-EN-2-YL]carbamate
CID 11637017
ethyl N-(4-methylpent-1-en-3-yl)carbamate
CID 21719001
tert-butyl N-[(2S)-1-oxopent-4-en-2-yl]carbamate
CID 59168041
N-Boc-(+/-)-cis-5-formylcyclopent-2-enyl-amine
CID 87517525
N-Boc-(+/-)-3-aminopent-4-enal
CID 87517564
N-Boc-(+/-)-amino-3-methylpent-4-enal
CID 87517588
N-Boc-(+/-)-3-aminohept-6-ene-al
CID 87517990

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-4-methyl-5-oxopent-1-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-4-methyl-5-oxopent-1-en-3-yl]carbamate (CID 46188806) is tert-butyl N-[(3S,4S)-4-methyl-5-oxopent-1-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-4-methyl-5-oxopent-1-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-4-methyl-5-oxopent-1-en-3-yl]carbamate is C=C[C@H](NC(=O)OC(C)(C)C)[C@H](C)C=O.
What is the InChIKey of tert-butyl N-[(3S,4S)-4-methyl-5-oxopent-1-en-3-yl]carbamate?
The InChIKey is AVZNJABGEXWDEV-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H19NO3/c1-6-9(8(2)7-13)12-10(14)15-11(3,4)5/h6-9H,1H2,2-5H3,(H,12,14)/t8-,9+/m1/s1.
What are the key properties of tert-butyl N-[(3S,4S)-4-methyl-5-oxopent-1-en-3-yl]carbamate?
tert-butyl N-[(3S,4S)-4-methyl-5-oxopent-1-en-3-yl]carbamate has a molecular weight of 213.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-4-methyl-5-oxopent-1-en-3-yl]carbamate is sourced from PubChem (CID 46188806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).