propan-2-yl 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate

C14H18N2O4 — CID 82338770

IUPACpropan-2-yl 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCC(C)OC(=O)CN1C(=O)COc2cc(CN)ccc21
InChIInChI=1S/C14H18N2O4/c1-9(2)20-14(18)7-16-11-4-3-10(6-15)5-12(11)19-8-13(16)17/h3-5,9H,6-8,15H2,1-2H3
InChIKeyMSDAVLYMVGBVMR-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.82
Rot. Bonds4

About propan-2-yl 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate

propan-2-yl 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate (PubChem CID 82338770) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is propan-2-yl 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
PubChem CID82338770
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namepropan-2-yl 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCC(C)OC(=O)CN1C(=O)COc2cc(CN)ccc21
InChIInChI=1S/C14H18N2O4/c1-9(2)20-14(18)7-16-11-4-3-10(6-15)5-12(11)19-8-13(16)17/h3-5,9H,6-8,15H2,1-2H3
InChIKeyMSDAVLYMVGBVMR-UHFFFAOYSA-N
XLogP0.82
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide
CID 82338764
7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
CID 82338806
2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 70898644
7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 82338494
2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82338795
7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82338823
ethyl 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 51045402
6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117039962
6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235686
2-methoxyethyl 2-[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338210
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 39466294
2-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 62987008

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of propan-2-yl 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate (CID 82338770) is propan-2-yl 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for propan-2-yl 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate is CC(C)OC(=O)CN1C(=O)COc2cc(CN)ccc21.
What is the InChIKey of propan-2-yl 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate?
The InChIKey is MSDAVLYMVGBVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(2)20-14(18)7-16-11-4-3-10(6-15)5-12(11)19-8-13(16)17/h3-5,9H,6-8,15H2,1-2H3.
What are the key properties of propan-2-yl 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate?
propan-2-yl 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate has a molecular weight of 278.31 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 82338770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).