tert-butyl N-[(2S)-1-hydroxybutan-2-yl]-N-prop-2-enylcarbamate

C12H23NO3 — CID 163910302

IUPACtert-butyl N-[(2S)-1-hydroxybutan-2-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@@H](CC)CO
InChIInChI=1S/C12H23NO3/c1-6-8-13(10(7-2)9-14)11(15)16-12(3,4)5/h6,10,14H,1,7-9H2,2-5H3/t10-/m0/s1
InChIKeyQRMCAGPUKWCWHE-JTQLQIEISA-N
MW229.32 g/mol
LogP2.18
Rot. Bonds5

About tert-butyl N-[(2S)-1-hydroxybutan-2-yl]-N-prop-2-enylcarbamate

tert-butyl N-[(2S)-1-hydroxybutan-2-yl]-N-prop-2-enylcarbamate (PubChem CID 163910302) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-hydroxybutan-2-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-hydroxybutan-2-yl]-N-prop-2-enylcarbamate
PubChem CID163910302
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl N-[(2S)-1-hydroxybutan-2-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@@H](CC)CO
InChIInChI=1S/C12H23NO3/c1-6-8-13(10(7-2)9-14)11(15)16-12(3,4)5/h6,10,14H,1,7-9H2,2-5H3/t10-/m0/s1
InChIKeyQRMCAGPUKWCWHE-JTQLQIEISA-N
XLogP2.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-hydroxybutan-2-yl]-N-prop-2-enylcarbamate 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 2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 11095619
tert-butyl (2S)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carboxylate
CID 11458291
(S)-Tert-butyl 2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 11790194
tert-butyl N-[(2R)-1-hydroxy-4-methylpent-4-en-2-yl]-N-prop-2-enylcarbamate
CID 23628358
tert-butyl N-[(2S,3R)-3-hydroxypent-4-en-2-yl]-N-prop-2-enylcarbamate
CID 24854142
tert-butyl N-[(4R,5R)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
CID 45101555
tert-butyl N-[(2R,3S)-1,3-dihydroxyhexan-2-yl]-N-prop-2-enylcarbamate
CID 134859662
tert-butyl N-[(3S,4S)-4,5-dihydroxypent-1-en-3-yl]-N-prop-2-enylcarbamate
CID 16069459
N-(tert-butoxycarbonyl)-N-(2-hydroxyethyl)-1-amino-2-methylprop-2-ene
CID 18316517
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-4H-1,3-oxazine-3-carboxylate
CID 18410293
Tert-butyl N-(2-hydroxypent-4-EN-1-YL)-N-(prop-2-EN-1-YL)carbamate
CID 52937225
tert-butyl N-[(2S)-1-hydroxypropan-2-yl]-N-propylcarbamate
CID 57440708

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-hydroxybutan-2-yl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-hydroxybutan-2-yl]-N-prop-2-enylcarbamate (CID 163910302) is tert-butyl N-[(2S)-1-hydroxybutan-2-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-hydroxybutan-2-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-hydroxybutan-2-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)[C@@H](CC)CO.
What is the InChIKey of tert-butyl N-[(2S)-1-hydroxybutan-2-yl]-N-prop-2-enylcarbamate?
The InChIKey is QRMCAGPUKWCWHE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-8-13(10(7-2)9-14)11(15)16-12(3,4)5/h6,10,14H,1,7-9H2,2-5H3/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-hydroxybutan-2-yl]-N-prop-2-enylcarbamate?
tert-butyl N-[(2S)-1-hydroxybutan-2-yl]-N-prop-2-enylcarbamate has a molecular weight of 229.32 g/mol, XLogP of 2.18, 5 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-hydroxybutan-2-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 163910302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).