methyl (2R)-2-[(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carbonyl)amino]propanoate

C17H21N3O5 — CID 92710344

IUPACmethyl (2R)-2-[(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carbonyl)amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)N1CCC2(CC1)NC(=O)c1ccccc1O2
InChIInChI=1S/C17H21N3O5/c1-11(15(22)24-2)18-16(23)20-9-7-17(8-10-20)19-14(21)12-5-3-4-6-13(12)25-17/h3-6,11H,7-10H2,1-2H3,(H,18,23)(H,19,21)/t11-/m1/s1
InChIKeyXWRVQEGHIRYOSM-LLVKDONJSA-N
MW347.37 g/mol
LogP0.87
Rot. Bonds2

About methyl (2R)-2-[(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carbonyl)amino]propanoate

methyl (2R)-2-[(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carbonyl)amino]propanoate (PubChem CID 92710344) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl (2R)-2-[(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carbonyl)amino]propanoate
PubChem CID92710344
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Namemethyl (2R)-2-[(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carbonyl)amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)N1CCC2(CC1)NC(=O)c1ccccc1O2
InChIInChI=1S/C17H21N3O5/c1-11(15(22)24-2)18-16(23)20-9-7-17(8-10-20)19-14(21)12-5-3-4-6-13(12)25-17/h3-6,11H,7-10H2,1-2H3,(H,18,23)(H,19,21)/t11-/m1/s1
InChIKeyXWRVQEGHIRYOSM-LLVKDONJSA-N
XLogP0.87
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carbonyl)amino]propanoate?
The IUPAC name of methyl (2R)-2-[(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carbonyl)amino]propanoate (CID 92710344) is methyl (2R)-2-[(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2R)-2-[(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carbonyl)amino]propanoate is COC(=O)[C@@H](C)NC(=O)N1CCC2(CC1)NC(=O)c1ccccc1O2.
What is the InChIKey of methyl (2R)-2-[(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carbonyl)amino]propanoate?
The InChIKey is XWRVQEGHIRYOSM-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-11(15(22)24-2)18-16(23)20-9-7-17(8-10-20)19-14(21)12-5-3-4-6-13(12)25-17/h3-6,11H,7-10H2,1-2H3,(H,18,23)(H,19,21)/t11-/m1/s1.
What are the key properties of methyl (2R)-2-[(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carbonyl)amino]propanoate?
methyl (2R)-2-[(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carbonyl)amino]propanoate has a molecular weight of 347.37 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carbonyl)amino]propanoate is sourced from PubChem (CID 92710344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).