2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid

C12H14N2O4 — CID 61158959

IUPAC2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid
SMILESCN(CC(=O)O)C(=O)C1CNc2ccccc2O1
InChIInChI=1S/C12H14N2O4/c1-14(7-11(15)16)12(17)10-6-13-8-4-2-3-5-9(8)18-10/h2-5,10,13H,6-7H2,1H3,(H,15,16)
InChIKeyUPNIWMNWUJDKKB-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.40
Rot. Bonds3

About 2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid

2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid (PubChem CID 61158959) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid
PubChem CID61158959
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid
SMILESCN(CC(=O)O)C(=O)C1CNc2ccccc2O1
InChIInChI=1S/C12H14N2O4/c1-14(7-11(15)16)12(17)10-6-13-8-4-2-3-5-9(8)18-10/h2-5,10,13H,6-7H2,1H3,(H,15,16)
InChIKeyUPNIWMNWUJDKKB-UHFFFAOYSA-N
XLogP0.40
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24690489
N-methyl-N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 63207842
N-methyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 61435902
N-methyl-N-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 112659382
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
N-(3,3-dimethylbutan-2-yl)-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 60940120
N-(2-amino-2-oxoethyl)-N-butyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 60946313
(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 7020375
N-methyl-N-(1-methylsulfanylbutan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 115985787
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one
CID 116550383
N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43401469
4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-methylpentanoic acid
CID 62047956

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid?
The IUPAC name of 2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid (CID 61158959) is 2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid.
What is the SMILES notation for 2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid?
The canonical SMILES for 2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid is CN(CC(=O)O)C(=O)C1CNc2ccccc2O1.
What is the InChIKey of 2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid?
The InChIKey is UPNIWMNWUJDKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-14(7-11(15)16)12(17)10-6-13-8-4-2-3-5-9(8)18-10/h2-5,10,13H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid?
2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid has a molecular weight of 250.25 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid is sourced from PubChem (CID 61158959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).