ethyl (2S)-1-[(2R)-7-amino-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]pyrrolidine-2-carboxylate

C17H21N3O5 — CID 102073088

IUPACethyl (2S)-1-[(2R)-7-amino-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)[C@]1(C)Oc2cc(N)ccc2NC1=O
InChIInChI=1S/C17H21N3O5/c1-3-24-14(21)12-5-4-8-20(12)16(23)17(2)15(22)19-11-7-6-10(18)9-13(11)25-17/h6-7,9,12H,3-5,8,18H2,1-2H3,(H,19,22)/t12-,17+/m0/s1
InChIKeySIRDCENEEMWOQF-YVEFUNNKSA-N
MW347.37 g/mol
LogP0.91
Rot. Bonds3

About ethyl (2S)-1-[(2R)-7-amino-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]pyrrolidine-2-carboxylate

ethyl (2S)-1-[(2R)-7-amino-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 102073088) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is ethyl (2S)-1-[(2R)-7-amino-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(2R)-7-amino-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID102073088
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Nameethyl (2S)-1-[(2R)-7-amino-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)[C@]1(C)Oc2cc(N)ccc2NC1=O
InChIInChI=1S/C17H21N3O5/c1-3-24-14(21)12-5-4-8-20(12)16(23)17(2)15(22)19-11-7-6-10(18)9-13(11)25-17/h6-7,9,12H,3-5,8,18H2,1-2H3,(H,19,22)/t12-,17+/m0/s1
InChIKeySIRDCENEEMWOQF-YVEFUNNKSA-N
XLogP0.91
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2S)-1-[(2R)-7-amino-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]pyrrolidine-2-carboxylate 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

ethyl 1-(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylate
CID 75795787
ethyl 1-(5-amino-2-methylbenzoyl)piperidine-2-carboxylate
CID 61290033
ethyl 1-(4-aminobenzoyl)piperidine-2-carboxylate
CID 43648283
7-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one
CID 82177377
ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10869676
ethyl 1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxylate
CID 79139119
ethyl 1-propanoylpyrrolidine-2-carboxylate
CID 11845503
ethyl 1-[1-(aminomethyl)cyclobutanecarbonyl]piperidine-2-carboxylate
CID 115448178
ethyl 1-(4-amino-5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 55005656
ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
CID 55005769
ethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 57027545
ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 10150705

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(2R)-7-amino-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(2R)-7-amino-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]pyrrolidine-2-carboxylate (CID 102073088) is ethyl (2S)-1-[(2R)-7-amino-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(2R)-7-amino-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(2R)-7-amino-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1C(=O)[C@]1(C)Oc2cc(N)ccc2NC1=O.
What is the InChIKey of ethyl (2S)-1-[(2R)-7-amino-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is SIRDCENEEMWOQF-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-3-24-14(21)12-5-4-8-20(12)16(23)17(2)15(22)19-11-7-6-10(18)9-13(11)25-17/h6-7,9,12H,3-5,8,18H2,1-2H3,(H,19,22)/t12-,17+/m0/s1.
What are the key properties of ethyl (2S)-1-[(2R)-7-amino-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[(2R)-7-amino-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(2R)-7-amino-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 102073088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).