[2-[2-methyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamic acid

C15H18N4O5 — CID 122614885

IUPAC[2-[2-methyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamic acid
SMILESCC(C)(CC1CNc2cc(NC(=O)O)ccc2O1)c1n[nH]c(=O)o1
InChIInChI=1S/C15H18N4O5/c1-15(2,12-18-19-14(22)24-12)6-9-7-16-10-5-8(17-13(20)21)3-4-11(10)23-9/h3-5,9,16-17H,6-7H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyALURFCDMYAQDFQ-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.99
Rot. Bonds4

About [2-[2-methyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamic acid

[2-[2-methyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122614885) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is [2-[2-methyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[2-[2-methyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamic acid
PubChem CID122614885
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Name[2-[2-methyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamic acid
SMILESCC(C)(CC1CNc2cc(NC(=O)O)ccc2O1)c1n[nH]c(=O)o1
InChIInChI=1S/C15H18N4O5/c1-15(2,12-18-19-14(22)24-12)6-9-7-16-10-5-8(17-13(20)21)3-4-11(10)23-9/h3-5,9,16-17H,6-7H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyALURFCDMYAQDFQ-UHFFFAOYSA-N
XLogP1.99
TPSA129.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-methyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamic acid?
The IUPAC name of [2-[2-methyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamic acid (CID 122614885) is [2-[2-methyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for [2-[2-methyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for [2-[2-methyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamic acid is CC(C)(CC1CNc2cc(NC(=O)O)ccc2O1)c1n[nH]c(=O)o1.
What is the InChIKey of [2-[2-methyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamic acid?
The InChIKey is ALURFCDMYAQDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5/c1-15(2,12-18-19-14(22)24-12)6-9-7-16-10-5-8(17-13(20)21)3-4-11(10)23-9/h3-5,9,16-17H,6-7H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of [2-[2-methyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamic acid?
[2-[2-methyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 334.33 g/mol, XLogP of 1.99, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-methyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122614885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).