methyl 2-[(2S)-3-oxo-4-[3-(tetrazol-1-yl)propyl]-1,4-benzoxazin-2-yl]acetate

C15H17N5O4 — CID 97202751

IUPACmethyl 2-[(2S)-3-oxo-4-[3-(tetrazol-1-yl)propyl]-1,4-benzoxazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1Oc2ccccc2N(CCCn2cnnn2)C1=O
InChIInChI=1S/C15H17N5O4/c1-23-14(21)9-13-15(22)20(8-4-7-19-10-16-17-18-19)11-5-2-3-6-12(11)24-13/h2-3,5-6,10,13H,4,7-9H2,1H3/t13-/m0/s1
InChIKeyXZECKBFMJLHFGY-ZDUSSCGKSA-N
MW331.33 g/mol
LogP0.42
Rot. Bonds6

About methyl 2-[(2S)-3-oxo-4-[3-(tetrazol-1-yl)propyl]-1,4-benzoxazin-2-yl]acetate

methyl 2-[(2S)-3-oxo-4-[3-(tetrazol-1-yl)propyl]-1,4-benzoxazin-2-yl]acetate (PubChem CID 97202751) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is methyl 2-[(2S)-3-oxo-4-[3-(tetrazol-1-yl)propyl]-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-3-oxo-4-[3-(tetrazol-1-yl)propyl]-1,4-benzoxazin-2-yl]acetate
PubChem CID97202751
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Namemethyl 2-[(2S)-3-oxo-4-[3-(tetrazol-1-yl)propyl]-1,4-benzoxazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1Oc2ccccc2N(CCCn2cnnn2)C1=O
InChIInChI=1S/C15H17N5O4/c1-23-14(21)9-13-15(22)20(8-4-7-19-10-16-17-18-19)11-5-2-3-6-12(11)24-13/h2-3,5-6,10,13H,4,7-9H2,1H3/t13-/m0/s1
InChIKeyXZECKBFMJLHFGY-ZDUSSCGKSA-N
XLogP0.42
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(2S)-3-oxo-4-[3-(tetrazol-1-yl)propyl]-1,4-benzoxazin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate
CID 97190408
methyl 2-[(2R)-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 95047531
methyl 2-[(2R)-3-oxo-4-(pyrimidin-2-ylmethyl)-1,4-benzoxazin-2-yl]acetate
CID 97197671
methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 3237918
methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 72926218
methyl 2-[(2R)-4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 97199001
methyl 2-[2-[2-(4-hexyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]-2-oxoacetate
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methyl 2-[(2S)-3-oxo-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-benzoxazin-2-yl]acetate
CID 97190564
4-hexyl-2-propyl-1,4-benzoxazin-3-one
CID 71156433
methyl 2-[(2R)-4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 97279296
2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025758
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(tetrazol-1-yl)butanamide
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-3-oxo-4-[3-(tetrazol-1-yl)propyl]-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-3-oxo-4-[3-(tetrazol-1-yl)propyl]-1,4-benzoxazin-2-yl]acetate (CID 97202751) is methyl 2-[(2S)-3-oxo-4-[3-(tetrazol-1-yl)propyl]-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-3-oxo-4-[3-(tetrazol-1-yl)propyl]-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-3-oxo-4-[3-(tetrazol-1-yl)propyl]-1,4-benzoxazin-2-yl]acetate is COC(=O)C[C@@H]1Oc2ccccc2N(CCCn2cnnn2)C1=O.
What is the InChIKey of methyl 2-[(2S)-3-oxo-4-[3-(tetrazol-1-yl)propyl]-1,4-benzoxazin-2-yl]acetate?
The InChIKey is XZECKBFMJLHFGY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-23-14(21)9-13-15(22)20(8-4-7-19-10-16-17-18-19)11-5-2-3-6-12(11)24-13/h2-3,5-6,10,13H,4,7-9H2,1H3/t13-/m0/s1.
What are the key properties of methyl 2-[(2S)-3-oxo-4-[3-(tetrazol-1-yl)propyl]-1,4-benzoxazin-2-yl]acetate?
methyl 2-[(2S)-3-oxo-4-[3-(tetrazol-1-yl)propyl]-1,4-benzoxazin-2-yl]acetate has a molecular weight of 331.33 g/mol, XLogP of 0.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-3-oxo-4-[3-(tetrazol-1-yl)propyl]-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 97202751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).