[(3S)-3-(2-methoxybutan-2-ylamino)butyl] prop-2-enoate

C12H23NO3 — CID 163605568

IUPAC[(3S)-3-(2-methoxybutan-2-ylamino)butyl] prop-2-enoate
SMILESC=CC(=O)OCC[C@H](C)NC(C)(CC)OC
InChIInChI=1S/C12H23NO3/c1-6-11(14)16-9-8-10(3)13-12(4,7-2)15-5/h6,10,13H,1,7-9H2,2-5H3/t10-,12?/m0/s1
InChIKeyHBLVTTPXEDILHK-NUHJPDEHSA-N
MW229.32 g/mol
LogP1.86
Rot. Bonds8

About [(3S)-3-(2-methoxybutan-2-ylamino)butyl] prop-2-enoate

[(3S)-3-(2-methoxybutan-2-ylamino)butyl] prop-2-enoate (PubChem CID 163605568) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is [(3S)-3-(2-methoxybutan-2-ylamino)butyl] prop-2-enoate.

Molecular Properties

Compound Name[(3S)-3-(2-methoxybutan-2-ylamino)butyl] prop-2-enoate
PubChem CID163605568
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name[(3S)-3-(2-methoxybutan-2-ylamino)butyl] prop-2-enoate
SMILESC=CC(=O)OCC[C@H](C)NC(C)(CC)OC
InChIInChI=1S/C12H23NO3/c1-6-11(14)16-9-8-10(3)13-12(4,7-2)15-5/h6,10,13H,1,7-9H2,2-5H3/t10-,12?/m0/s1
InChIKeyHBLVTTPXEDILHK-NUHJPDEHSA-N
XLogP1.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S)-3-(2-methoxybutan-2-ylamino)butyl] prop-2-enoate 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

3,4,4-trimethylpentyl prop-2-enoate
CID 151450744
ethyl 2-methyl-4-prop-2-enoyloxybutanoate
CID 59157368
(3,4-dimethyl-4-sulfooxyhexyl) prop-2-enoate
CID 141071680
3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
3,3,5-trimethylhexyl prop-2-enoate
CID 22633706
methyl 3-prop-2-enoyloxypropanoate
CID 14496497
(3-hydroxy-3-methylpentyl) prop-2-enoate
CID 54291142
N-propan-2-ylpropan-2-amine;propyl prop-2-enoate
CID 175325942
3-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162118365
3-(2-bromopropan-2-yl)nonyl prop-2-enoate
CID 141132914
4-(1,1-dimethoxyethyl)dodecyl prop-2-enoate
CID 150677518
4-methylhexyl prop-2-enoate
CID 58980362

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2-methoxybutan-2-ylamino)butyl] prop-2-enoate?
The IUPAC name of [(3S)-3-(2-methoxybutan-2-ylamino)butyl] prop-2-enoate (CID 163605568) is [(3S)-3-(2-methoxybutan-2-ylamino)butyl] prop-2-enoate.
What is the SMILES notation for [(3S)-3-(2-methoxybutan-2-ylamino)butyl] prop-2-enoate?
The canonical SMILES for [(3S)-3-(2-methoxybutan-2-ylamino)butyl] prop-2-enoate is C=CC(=O)OCC[C@H](C)NC(C)(CC)OC.
What is the InChIKey of [(3S)-3-(2-methoxybutan-2-ylamino)butyl] prop-2-enoate?
The InChIKey is HBLVTTPXEDILHK-NUHJPDEHSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-11(14)16-9-8-10(3)13-12(4,7-2)15-5/h6,10,13H,1,7-9H2,2-5H3/t10-,12?/m0/s1.
What are the key properties of [(3S)-3-(2-methoxybutan-2-ylamino)butyl] prop-2-enoate?
[(3S)-3-(2-methoxybutan-2-ylamino)butyl] prop-2-enoate has a molecular weight of 229.32 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2-methoxybutan-2-ylamino)butyl] prop-2-enoate is sourced from PubChem (CID 163605568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).