tert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate

C12H23NO3 — CID 11322160

IUPACtert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate
SMILESC=CC(O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C12H23NO3/c1-7-9(14)10(8(2)3)13-11(15)16-12(4,5)6/h7-10,14H,1H2,2-6H3,(H,13,15)/t9?,10-/m0/s1
InChIKeyPUJZPMGNMZHBAB-AXDSSHIGSA-N
MW229.32 g/mol
LogP2.08
Rot. Bonds4

About tert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate

tert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate (PubChem CID 11322160) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate
PubChem CID11322160
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate
SMILESC=CC(O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C12H23NO3/c1-7-9(14)10(8(2)3)13-11(15)16-12(4,5)6/h7-10,14H,1H2,2-6H3,(H,13,15)/t9?,10-/m0/s1
InChIKeyPUJZPMGNMZHBAB-AXDSSHIGSA-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'}

Analyze tert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3R)-3-hydroxypent-4-en-2-yl]carbamate
CID 14541317
tert-butyl N-(4-hydroxy-2,2-dimethylhex-5-en-3-yl)carbamate
CID 85138928
tert-butyl N-[(3S,4R,5S)-5-bromo-3-hydroxyoct-1-en-4-yl]carbamate
CID 23243726
tert-butyl N-(4,4-dimethylpent-1-en-3-yl)carbamate
CID 101062005
tert-butyl N-[(3R)-2-amino-4-methylpentan-3-yl]carbamate
CID 83350039
tert-butyl N-(1-hydroxy-2-methylpropyl)carbamate
CID 23292073
(2R,3S)-2-fluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 130606798
methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10891099
tert-butyl N-[(3S,4R)-4-hydroxy-2,7,7-trimethyl-6-oxooctan-3-yl]carbamate
CID 6917568
tert-butyl N-[(2R)-3-oxopent-4-en-2-yl]carbamate
CID 14541319
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 130664858

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate (CID 11322160) is tert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate is C=CC(O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate?
The InChIKey is PUJZPMGNMZHBAB-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H23NO3/c1-7-9(14)10(8(2)3)13-11(15)16-12(4,5)6/h7-10,14H,1H2,2-6H3,(H,13,15)/t9?,10-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate?
tert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-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-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate is sourced from PubChem (CID 11322160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).