methyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate

C12H12O3 — CID 102510278

IUPACmethyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate
SMILESC#C[C@H](Cc1ccccc1)OC(=O)OC
InChIInChI=1S/C12H12O3/c1-3-11(15-12(13)14-2)9-10-7-5-4-6-8-10/h1,4-8,11H,9H2,2H3/t11-/m1/s1
InChIKeyVIGJRTDJZVVSQT-LLVKDONJSA-N
MW204.22 g/mol
LogP2.01
Rot. Bonds3

About methyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate

methyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate (PubChem CID 102510278) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate.

Molecular Properties

Compound Namemethyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate
PubChem CID102510278
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate
SMILESC#C[C@H](Cc1ccccc1)OC(=O)OC
InChIInChI=1S/C12H12O3/c1-3-11(15-12(13)14-2)9-10-7-5-4-6-8-10/h1,4-8,11H,9H2,2H3/t11-/m1/s1
InChIKeyVIGJRTDJZVVSQT-LLVKDONJSA-N
XLogP2.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl [(2S)-1-phenylbut-3-yn-2-yl] 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

1-phenylbut-3-yn-2-yl pent-4-enoate
CID 71907534
1-phenylbut-3-yn-2-yl hypochlorite
CID 135318909
5-phenylpent-1-yn-3-yl acetate
CID 10035749
2-ethylperoxybut-3-ynylbenzene
CID 135319292
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
methyl 2-benzyl-3-oxobutanoate
CID 10679785
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate
CID 139471015
[(2S)-2-(dimethoxymethyl)but-3-ynyl]benzene
CID 102142302
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938

Frequently Asked Questions

What is the IUPAC name of methyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate?
The IUPAC name of methyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate (CID 102510278) is methyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate.
What is the SMILES notation for methyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate?
The canonical SMILES for methyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate is C#C[C@H](Cc1ccccc1)OC(=O)OC.
What is the InChIKey of methyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate?
The InChIKey is VIGJRTDJZVVSQT-LLVKDONJSA-N. The full InChI is InChI=1S/C12H12O3/c1-3-11(15-12(13)14-2)9-10-7-5-4-6-8-10/h1,4-8,11H,9H2,2H3/t11-/m1/s1.
What are the key properties of methyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate?
methyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate has a molecular weight of 204.22 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate is sourced from PubChem (CID 102510278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).