methyl (2R)-7-ethynyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate

C17H18N2O6 — CID 58376630

IUPACmethyl (2R)-7-ethynyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESC#Cc1cc2c(cc1C(=O)OC)N(CCNC(=O)OC)C(=O)[C@@H](C)O2
InChIInChI=1S/C17H18N2O6/c1-5-11-8-14-13(9-12(11)16(21)23-3)19(15(20)10(2)25-14)7-6-18-17(22)24-4/h1,8-10H,6-7H2,2-4H3,(H,18,22)/t10-/m1/s1
InChIKeyJDHYVAWBRIIPOV-SNVBAGLBSA-N
MW346.34 g/mol
LogP0.92
Rot. Bonds4

About methyl (2R)-7-ethynyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate

methyl (2R)-7-ethynyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate (PubChem CID 58376630) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is methyl (2R)-7-ethynyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-7-ethynyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate
PubChem CID58376630
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Namemethyl (2R)-7-ethynyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESC#Cc1cc2c(cc1C(=O)OC)N(CCNC(=O)OC)C(=O)[C@@H](C)O2
InChIInChI=1S/C17H18N2O6/c1-5-11-8-14-13(9-12(11)16(21)23-3)19(15(20)10(2)25-14)7-6-18-17(22)24-4/h1,8-10H,6-7H2,2-4H3,(H,18,22)/t10-/m1/s1
InChIKeyJDHYVAWBRIIPOV-SNVBAGLBSA-N
XLogP0.92
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-7-ethynyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl (2R)-7-ethynyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate (CID 58376630) is methyl (2R)-7-ethynyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl (2R)-7-ethynyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl (2R)-7-ethynyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate is C#Cc1cc2c(cc1C(=O)OC)N(CCNC(=O)OC)C(=O)[C@@H](C)O2.
What is the InChIKey of methyl (2R)-7-ethynyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The InChIKey is JDHYVAWBRIIPOV-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-5-11-8-14-13(9-12(11)16(21)23-3)19(15(20)10(2)25-14)7-6-18-17(22)24-4/h1,8-10H,6-7H2,2-4H3,(H,18,22)/t10-/m1/s1.
What are the key properties of methyl (2R)-7-ethynyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate?
methyl (2R)-7-ethynyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate has a molecular weight of 346.34 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-7-ethynyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 58376630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).