1-O-tert-butyl 3-O-[(1R)-1-phenylethyl] (2S)-2-methyl-2-prop-2-ynylpropanedioate

C19H24O4 — CID 71723933

IUPAC1-O-tert-butyl 3-O-[(1R)-1-phenylethyl] (2S)-2-methyl-2-prop-2-ynylpropanedioate
SMILESC#CC[C@@](C)(C(=O)O[C@H](C)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H24O4/c1-7-13-19(6,17(21)23-18(3,4)5)16(20)22-14(2)15-11-9-8-10-12-15/h1,8-12,14H,13H2,2-6H3/t14-,19+/m1/s1
InChIKeyAGDMQSQMTIBVKF-KUHUBIRLSA-N
MW316.40 g/mol
LogP3.66
Rot. Bonds5

About 1-O-tert-butyl 3-O-[(1R)-1-phenylethyl] (2S)-2-methyl-2-prop-2-ynylpropanedioate

1-O-tert-butyl 3-O-[(1R)-1-phenylethyl] (2S)-2-methyl-2-prop-2-ynylpropanedioate (PubChem CID 71723933) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-[(1R)-1-phenylethyl] (2S)-2-methyl-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-[(1R)-1-phenylethyl] (2S)-2-methyl-2-prop-2-ynylpropanedioate
PubChem CID71723933
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name1-O-tert-butyl 3-O-[(1R)-1-phenylethyl] (2S)-2-methyl-2-prop-2-ynylpropanedioate
SMILESC#CC[C@@](C)(C(=O)O[C@H](C)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H24O4/c1-7-13-19(6,17(21)23-18(3,4)5)16(20)22-14(2)15-11-9-8-10-12-15/h1,8-12,14H,13H2,2-6H3/t14-,19+/m1/s1
InChIKeyAGDMQSQMTIBVKF-KUHUBIRLSA-N
XLogP3.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 3-O-[(1R)-1-phenylethyl] (2S)-2-methyl-2-prop-2-ynylpropanedioate 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-but-3-ynyl-N-(1-phenylethyl)carbamate
CID 132546673
bis(1-phenylethyl) 2-methyl-2-prop-1-enylpropanedioate
CID 140996033
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
N,2,2-trimethyl-N-[(1R)-1-phenylethyl]pent-4-ynamide
CID 99837862
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
2,2-dimethylpropyl 1-phenylethyl carbonate
CID 162779027
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
tert-butyl (2S,3R)-2-hydroxy-2-naphthalen-1-yl-3-phenylpent-4-ynoate
CID 101476199
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate
CID 53242601
tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-[(1R)-1-phenylethyl] (2S)-2-methyl-2-prop-2-ynylpropanedioate?
The IUPAC name of 1-O-tert-butyl 3-O-[(1R)-1-phenylethyl] (2S)-2-methyl-2-prop-2-ynylpropanedioate (CID 71723933) is 1-O-tert-butyl 3-O-[(1R)-1-phenylethyl] (2S)-2-methyl-2-prop-2-ynylpropanedioate.
What is the SMILES notation for 1-O-tert-butyl 3-O-[(1R)-1-phenylethyl] (2S)-2-methyl-2-prop-2-ynylpropanedioate?
The canonical SMILES for 1-O-tert-butyl 3-O-[(1R)-1-phenylethyl] (2S)-2-methyl-2-prop-2-ynylpropanedioate is C#CC[C@@](C)(C(=O)O[C@H](C)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 3-O-[(1R)-1-phenylethyl] (2S)-2-methyl-2-prop-2-ynylpropanedioate?
The InChIKey is AGDMQSQMTIBVKF-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H24O4/c1-7-13-19(6,17(21)23-18(3,4)5)16(20)22-14(2)15-11-9-8-10-12-15/h1,8-12,14H,13H2,2-6H3/t14-,19+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-[(1R)-1-phenylethyl] (2S)-2-methyl-2-prop-2-ynylpropanedioate?
1-O-tert-butyl 3-O-[(1R)-1-phenylethyl] (2S)-2-methyl-2-prop-2-ynylpropanedioate has a molecular weight of 316.40 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-[(1R)-1-phenylethyl] (2S)-2-methyl-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 71723933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).