[(1S)-3-deuterio-1-phenylprop-2-enyl] methyl carbonate

C11H12O3 — CID 101333551

IUPAC[(1S)-3-deuterio-1-phenylprop-2-enyl] methyl carbonate
SMILES[2H]/C=C/[C@H](OC(=O)OC)c1ccccc1
InChIInChI=1S/C11H12O3/c1-3-10(14-11(12)13-2)9-7-5-4-6-8-9/h3-8,10H,1H2,2H3/t10-/m0/s1/i1D/b3-1+
InChIKeyIGJCFANLTFTISG-BKFQXUMBSA-N
MW193.22 g/mol
LogP2.70
Rot. Bonds3

About [(1S)-3-deuterio-1-phenylprop-2-enyl] methyl carbonate

[(1S)-3-deuterio-1-phenylprop-2-enyl] methyl carbonate (PubChem CID 101333551) has the molecular formula C11H12O3 and a molecular weight of 193.22 g/mol. Its IUPAC name is [(1S)-3-deuterio-1-phenylprop-2-enyl] methyl carbonate.

Molecular Properties

Compound Name[(1S)-3-deuterio-1-phenylprop-2-enyl] methyl carbonate
PubChem CID101333551
Molecular FormulaC11H12O3
Molecular Weight193.22 g/mol
Exact Mass193.08
IUPAC Name[(1S)-3-deuterio-1-phenylprop-2-enyl] methyl carbonate
SMILES[2H]/C=C/[C@H](OC(=O)OC)c1ccccc1
InChIInChI=1S/C11H12O3/c1-3-10(14-11(12)13-2)9-7-5-4-6-8-9/h3-8,10H,1H2,2H3/t10-/m0/s1/i1D/b3-1+
InChIKeyIGJCFANLTFTISG-BKFQXUMBSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S)-3-deuterio-1-phenylprop-2-enyl] methyl carbonate 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 [(1S)-1-phenylprop-2-enyl] carbonate
CID 25140708
1-methoxyprop-2-enylbenzene
CID 11029990
[(E,1R,4S)-4-(2-methoxyethoxymethoxy)-1-phenylpent-2-enyl] methyl carbonate
CID 10615961
2-chlorooxybenzoic acid;dimethyl carbonate
CID 174925399
methyl (2E)-2-(1-phenylprop-2-enoxyimino)acetate
CID 11195345
[4-(1-methoxyprop-2-enyl)phenyl]-phenylmethanone
CID 67434862
ethane;methyl 2-phenylbut-3-enoate
CID 177056138
methyl 7-[(1R)-1-phenylethyl]iminohept-1-en-3-yl carbonate
CID 59990288
1-phenylprop-2-enyl (Z)-hex-2-enoate
CID 25179403
1-phenylprop-2-enyl cyclopent-3-ene-1-carboxylate
CID 68786190
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 9414572
methyl (3S)-3-phenylpent-4-enoate
CID 10511884

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-deuterio-1-phenylprop-2-enyl] methyl carbonate?
The IUPAC name of [(1S)-3-deuterio-1-phenylprop-2-enyl] methyl carbonate (CID 101333551) is [(1S)-3-deuterio-1-phenylprop-2-enyl] methyl carbonate.
What is the SMILES notation for [(1S)-3-deuterio-1-phenylprop-2-enyl] methyl carbonate?
The canonical SMILES for [(1S)-3-deuterio-1-phenylprop-2-enyl] methyl carbonate is [2H]/C=C/[C@H](OC(=O)OC)c1ccccc1.
What is the InChIKey of [(1S)-3-deuterio-1-phenylprop-2-enyl] methyl carbonate?
The InChIKey is IGJCFANLTFTISG-BKFQXUMBSA-N. The full InChI is InChI=1S/C11H12O3/c1-3-10(14-11(12)13-2)9-7-5-4-6-8-9/h3-8,10H,1H2,2H3/t10-/m0/s1/i1D/b3-1+.
What are the key properties of [(1S)-3-deuterio-1-phenylprop-2-enyl] methyl carbonate?
[(1S)-3-deuterio-1-phenylprop-2-enyl] methyl carbonate has a molecular weight of 193.22 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-deuterio-1-phenylprop-2-enyl] methyl carbonate is sourced from PubChem (CID 101333551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).