tert-butyl N-[(E,2S)-3-ethyl-1-hydroxypent-3-en-2-yl]carbamate

C12H23NO3 — CID 11770248

IUPACtert-butyl N-[(E,2S)-3-ethyl-1-hydroxypent-3-en-2-yl]carbamate
SMILESC/C=C(\CC)[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-6-9(7-2)10(8-14)13-11(15)16-12(3,4)5/h6,10,14H,7-8H2,1-5H3,(H,13,15)/b9-6+/t10-/m1/s1
InChIKeyMABJSVGNGZGDFB-OLKPEBQYSA-N
MW229.32 g/mol
LogP2.23
Rot. Bonds4

About tert-butyl N-[(E,2S)-3-ethyl-1-hydroxypent-3-en-2-yl]carbamate

tert-butyl N-[(E,2S)-3-ethyl-1-hydroxypent-3-en-2-yl]carbamate (PubChem CID 11770248) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-3-ethyl-1-hydroxypent-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S)-3-ethyl-1-hydroxypent-3-en-2-yl]carbamate
PubChem CID11770248
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl N-[(E,2S)-3-ethyl-1-hydroxypent-3-en-2-yl]carbamate
SMILESC/C=C(\CC)[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-6-9(7-2)10(8-14)13-11(15)16-12(3,4)5/h6,10,14H,7-8H2,1-5H3,(H,13,15)/b9-6+/t10-/m1/s1
InChIKeyMABJSVGNGZGDFB-OLKPEBQYSA-N
XLogP2.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl (1-hydroxybut-3-en-2-yl)carbamate
CID 13517889
tert-butyl N-(1-hydroxyhex-4-en-2-yl)carbamate
CID 75431956
Tert-butyl (1s,4r)-4-(hydroxymethyl)cyclopent-2-enylcarbamate
CID 18453470
(S)-tert-butyl 1-hydroxybut-3-en-2-ylcarbamate
CID 11041481
(S,E)-tert-Butyl 8-hydroxy-2-methyloct-5-en-4-ylcarbamate
CID 53248331
tert-butyl ((1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl)carbamate
CID 11052993
tert-butyl N-[(4E)-5,6-difluoro-1-hydroxy-3-methylidenehepta-4,6-dien-2-yl]carbamate
CID 142559315
tert-butyl N-[(2S)-3-hydroxyhex-5-en-2-yl]carbamate
CID 131165381
tert-butyl N-[(E,3S,4R)-3,8-dihydroxyoct-5-en-4-yl]carbamate
CID 11184515
tert-butyl N-[(3E)-1-hydroxyhexa-3,5-dien-2-yl]carbamate
CID 121226779
tert-butyl N-(4-hydroxyhex-1-en-3-yl)carbamate
CID 129987168
tert-butyl N-[(2S,3R)-1-hydroxy-3,5-dimethylhex-4-en-2-yl]carbamate
CID 130752711

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S)-3-ethyl-1-hydroxypent-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S)-3-ethyl-1-hydroxypent-3-en-2-yl]carbamate (CID 11770248) is tert-butyl N-[(E,2S)-3-ethyl-1-hydroxypent-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S)-3-ethyl-1-hydroxypent-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S)-3-ethyl-1-hydroxypent-3-en-2-yl]carbamate is C/C=C(\CC)[C@@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2S)-3-ethyl-1-hydroxypent-3-en-2-yl]carbamate?
The InChIKey is MABJSVGNGZGDFB-OLKPEBQYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-9(7-2)10(8-14)13-11(15)16-12(3,4)5/h6,10,14H,7-8H2,1-5H3,(H,13,15)/b9-6+/t10-/m1/s1.
What are the key properties of tert-butyl N-[(E,2S)-3-ethyl-1-hydroxypent-3-en-2-yl]carbamate?
tert-butyl N-[(E,2S)-3-ethyl-1-hydroxypent-3-en-2-yl]carbamate has a molecular weight of 229.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S)-3-ethyl-1-hydroxypent-3-en-2-yl]carbamate is sourced from PubChem (CID 11770248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).