6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one

C14H18N2O3 — CID 112633272

IUPAC6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCC1(C)C(O)CC1Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H18N2O3/c1-14(2)11(6-12(14)17)15-8-3-4-10-9(5-8)16-13(18)7-19-10/h3-5,11-12,15,17H,6-7H2,1-2H3,(H,16,18)
InChIKeyNCAGYDVPCAZNKK-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.59
Rot. Bonds2

About 6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one

6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 112633272) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID112633272
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCC1(C)C(O)CC1Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H18N2O3/c1-14(2)11(6-12(14)17)15-8-3-4-10-9(5-8)16-13(18)7-19-10/h3-5,11-12,15,17H,6-7H2,1-2H3,(H,16,18)
InChIKeyNCAGYDVPCAZNKK-UHFFFAOYSA-N
XLogP1.59
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075842
6-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-4H-1,4-benzoxazin-3-one
CID 79908581
N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 114631273
7-amino-6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 114628775
6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 104860016
6-[(4,4-dimethylthian-3-yl)amino]-4H-1,4-benzoxazin-3-one
CID 79952207
5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-1,3-dihydrobenzimidazol-2-one
CID 112633246
3-(2,3-dihydro-1-benzofuran-5-ylamino)-2,2-dimethylcyclobutan-1-ol
CID 112633647
6-[(3-cyclopropylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one
CID 64594254
6-[(3-ethoxycyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 112561898
5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-methylisoindole-1,3-dione
CID 115972133
6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115207268

Frequently Asked Questions

What is the IUPAC name of 6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one (CID 112633272) is 6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one is CC1(C)C(O)CC1Nc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is NCAGYDVPCAZNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(2)11(6-12(14)17)15-8-3-4-10-9(5-8)16-13(18)7-19-10/h3-5,11-12,15,17H,6-7H2,1-2H3,(H,16,18).
What are the key properties of 6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one?
6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 262.31 g/mol, XLogP of 1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 112633272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).