bis[(1S)-1-phenylethyl] 2-diazopropanedioate

C19H18N2O4 — CID 100934348

IUPACbis[(1S)-1-phenylethyl] 2-diazopropanedioate
SMILESC[C@H](OC(=O)C(=[N+]=[N-])C(=O)O[C@@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18N2O4/c1-13(15-9-5-3-6-10-15)24-18(22)17(21-20)19(23)25-14(2)16-11-7-4-8-12-16/h3-14H,1-2H3/t13-,14-/m0/s1
InChIKeyHDBZYMNJGKRPOY-KBPBESRZSA-N
MW338.36 g/mol
LogP3.27
Rot. Bonds6

About bis[(1S)-1-phenylethyl] 2-diazopropanedioate

bis[(1S)-1-phenylethyl] 2-diazopropanedioate (PubChem CID 100934348) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is bis[(1S)-1-phenylethyl] 2-diazopropanedioate.

Molecular Properties

Compound Namebis[(1S)-1-phenylethyl] 2-diazopropanedioate
PubChem CID100934348
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Namebis[(1S)-1-phenylethyl] 2-diazopropanedioate
SMILESC[C@H](OC(=O)C(=[N+]=[N-])C(=O)O[C@@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18N2O4/c1-13(15-9-5-3-6-10-15)24-18(22)17(21-20)19(23)25-14(2)16-11-7-4-8-12-16/h3-14H,1-2H3/t13-,14-/m0/s1
InChIKeyHDBZYMNJGKRPOY-KBPBESRZSA-N
XLogP3.27
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
1-O-ethyl 3-O-[(1S)-1-phenylpropyl] 2-diazopropanedioate
CID 100934339
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
1-phenylethyl benzoate
CID 174857426
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate
CID 22590329
1-phenylethyl 3-methyl-2-methylidenepentanoate
CID 118040236
[(1R)-1-phenylethyl] 2-oxoacetate
CID 54399353
1-phenylethyl 2-(4-fluorophenyl)-2-oxoacetate
CID 122376657
1-phenylethyl 2-(2-fluorophenyl)-2-oxoacetate
CID 122376658
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
[(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate
CID 11746142

Frequently Asked Questions

What is the IUPAC name of bis[(1S)-1-phenylethyl] 2-diazopropanedioate?
The IUPAC name of bis[(1S)-1-phenylethyl] 2-diazopropanedioate (CID 100934348) is bis[(1S)-1-phenylethyl] 2-diazopropanedioate.
What is the SMILES notation for bis[(1S)-1-phenylethyl] 2-diazopropanedioate?
The canonical SMILES for bis[(1S)-1-phenylethyl] 2-diazopropanedioate is C[C@H](OC(=O)C(=[N+]=[N-])C(=O)O[C@@H](C)c1ccccc1)c1ccccc1.
What is the InChIKey of bis[(1S)-1-phenylethyl] 2-diazopropanedioate?
The InChIKey is HDBZYMNJGKRPOY-KBPBESRZSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-13(15-9-5-3-6-10-15)24-18(22)17(21-20)19(23)25-14(2)16-11-7-4-8-12-16/h3-14H,1-2H3/t13-,14-/m0/s1.
What are the key properties of bis[(1S)-1-phenylethyl] 2-diazopropanedioate?
bis[(1S)-1-phenylethyl] 2-diazopropanedioate has a molecular weight of 338.36 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1S)-1-phenylethyl] 2-diazopropanedioate is sourced from PubChem (CID 100934348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).