methyl 2-amino-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoate

C15H16N2O4 — CID 64837609

IUPACmethyl 2-amino-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoate
SMILESCOC(=O)C(N)(CN1C(=O)C2CC2C1=O)c1ccccc1
InChIInChI=1S/C15H16N2O4/c1-21-14(20)15(16,9-5-3-2-4-6-9)8-17-12(18)10-7-11(10)13(17)19/h2-6,10-11H,7-8,16H2,1H3
InChIKeyKJWWKLDYPNAFCU-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.02
Rot. Bonds4

About methyl 2-amino-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoate

methyl 2-amino-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoate (PubChem CID 64837609) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl 2-amino-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoate
PubChem CID64837609
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Namemethyl 2-amino-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoate
SMILESCOC(=O)C(N)(CN1C(=O)C2CC2C1=O)c1ccccc1
InChIInChI=1S/C15H16N2O4/c1-21-14(20)15(16,9-5-3-2-4-6-9)8-17-12(18)10-7-11(10)13(17)19/h2-6,10-11H,7-8,16H2,1H3
InChIKeyKJWWKLDYPNAFCU-UHFFFAOYSA-N
XLogP0.02
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-2-phenylpropanoate
CID 115561548
methyl 2-amino-4-(2,5-dioxopyrrolidin-1-yl)-2-phenylbutanoate
CID 116694039
methyl (2R)-2-amino-4-methyl-2-phenylpentanoate
CID 142371197
methyl 2-amino-3-cyclobutyloxy-2-phenylpropanoate
CID 55041263
methyl 2-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate
CID 62882806
methyl 2-amino-4-[ethyl(methyl)amino]-2-phenylbutanoate
CID 116693670
methyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate
CID 82958729
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)propanoic acid
CID 64835701
methyl (2R)-2-amino-2-phenylpropanoate;hydrochloride
CID 141027321
(2R)-2-amino-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 66823925
methyl 2-amino-4-(1,4-oxazepan-4-yl)-2-phenylbutanoate
CID 116693847
ethyl 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 64830819

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoate?
The IUPAC name of methyl 2-amino-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoate (CID 64837609) is methyl 2-amino-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoate.
What is the SMILES notation for methyl 2-amino-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoate?
The canonical SMILES for methyl 2-amino-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoate is COC(=O)C(N)(CN1C(=O)C2CC2C1=O)c1ccccc1.
What is the InChIKey of methyl 2-amino-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoate?
The InChIKey is KJWWKLDYPNAFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-21-14(20)15(16,9-5-3-2-4-6-9)8-17-12(18)10-7-11(10)13(17)19/h2-6,10-11H,7-8,16H2,1H3.
What are the key properties of methyl 2-amino-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoate?
methyl 2-amino-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoate has a molecular weight of 288.30 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoate is sourced from PubChem (CID 64837609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).