tert-butyl N-[(E,2S,5R)-6-hydroxy-5-methylhex-3-en-2-yl]carbamate

C12H23NO3 — CID 10443812

IUPACtert-butyl N-[(E,2S,5R)-6-hydroxy-5-methylhex-3-en-2-yl]carbamate
SMILESC[C@H](/C=C/[C@H](C)NC(=O)OC(C)(C)C)CO
InChIInChI=1S/C12H23NO3/c1-9(8-14)6-7-10(2)13-11(15)16-12(3,4)5/h6-7,9-10,14H,8H2,1-5H3,(H,13,15)/b7-6+/t9-,10+/m1/s1
InChIKeyNAVCOEPCQWOWDL-YJOJJWFDSA-N
MW229.32 g/mol
LogP2.08
Rot. Bonds4

About tert-butyl N-[(E,2S,5R)-6-hydroxy-5-methylhex-3-en-2-yl]carbamate

tert-butyl N-[(E,2S,5R)-6-hydroxy-5-methylhex-3-en-2-yl]carbamate (PubChem CID 10443812) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl N-[(E,2S,5R)-6-hydroxy-5-methylhex-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S,5R)-6-hydroxy-5-methylhex-3-en-2-yl]carbamate
PubChem CID10443812
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl N-[(E,2S,5R)-6-hydroxy-5-methylhex-3-en-2-yl]carbamate
SMILESC[C@H](/C=C/[C@H](C)NC(=O)OC(C)(C)C)CO
InChIInChI=1S/C12H23NO3/c1-9(8-14)6-7-10(2)13-11(15)16-12(3,4)5/h6-7,9-10,14H,8H2,1-5H3,(H,13,15)/b7-6+/t9-,10+/m1/s1
InChIKeyNAVCOEPCQWOWDL-YJOJJWFDSA-N
XLogP2.08
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 ≤ 52.08
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
1,1-Dimethylethyl N-((1S,2E)-4-hydroxy-1-methyl-2-buten-1-yl)carbamate
CID 11063470
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 N-(4-hydroxypent-1-en-3-yl)carbamate
CID 72324601
tert-butyl ((1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl)carbamate
CID 11052993
tert-butyl N-[(E)-3-fluoro-5-hydroxypent-2-enyl]carbamate
CID 23394353
(Z)-tert-Butyl (3-fluoro-5-hydroxypent-2-en-1-yl)carbamate
CID 60037139
tert-butyl N-(3-fluoro-5-hydroxypent-2-enyl)carbamate
CID 74047295
4-Fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoic acid
CID 87772629

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S,5R)-6-hydroxy-5-methylhex-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S,5R)-6-hydroxy-5-methylhex-3-en-2-yl]carbamate (CID 10443812) is tert-butyl N-[(E,2S,5R)-6-hydroxy-5-methylhex-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S,5R)-6-hydroxy-5-methylhex-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S,5R)-6-hydroxy-5-methylhex-3-en-2-yl]carbamate is C[C@H](/C=C/[C@H](C)NC(=O)OC(C)(C)C)CO.
What is the InChIKey of tert-butyl N-[(E,2S,5R)-6-hydroxy-5-methylhex-3-en-2-yl]carbamate?
The InChIKey is NAVCOEPCQWOWDL-YJOJJWFDSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(8-14)6-7-10(2)13-11(15)16-12(3,4)5/h6-7,9-10,14H,8H2,1-5H3,(H,13,15)/b7-6+/t9-,10+/m1/s1.
What are the key properties of tert-butyl N-[(E,2S,5R)-6-hydroxy-5-methylhex-3-en-2-yl]carbamate?
tert-butyl N-[(E,2S,5R)-6-hydroxy-5-methylhex-3-en-2-yl]carbamate has a molecular weight of 229.32 g/mol, XLogP of 2.08, 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,5R)-6-hydroxy-5-methylhex-3-en-2-yl]carbamate is sourced from PubChem (CID 10443812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).