methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

C10H11NO3 — CID 2090947

IUPACmethyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CNc2ccccc2O1
InChIInChI=1S/C10H11NO3/c1-13-10(12)9-6-11-7-4-2-3-5-8(7)14-9/h2-5,9,11H,6H2,1H3/t9-/m1/s1
InChIKeyHKOFHRITCCBESJ-SECBINFHSA-N
MW193.20 g/mol
LogP1.03
Rot. Bonds1

About methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate (PubChem CID 2090947) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
PubChem CID2090947
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Namemethyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CNc2ccccc2O1
InChIInChI=1S/C10H11NO3/c1-13-10(12)9-6-11-7-4-2-3-5-8(7)14-9/h2-5,9,11H,6H2,1H3/t9-/m1/s1
InChIKeyHKOFHRITCCBESJ-SECBINFHSA-N
XLogP1.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 7020375
cyclopentyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 61279622
(4,4-dimethylcyclohexyl) 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 114341443
N-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 79107400
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one
CID 116550383
N-benzyl-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24690489
N-cyclopentyloxy-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 83235668
N-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24706737
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79181648
2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid
CID 61158959
N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43242556
tert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate
CID 67626027

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate (CID 2090947) is methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate is COC(=O)[C@H]1CNc2ccccc2O1.
What is the InChIKey of methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate?
The InChIKey is HKOFHRITCCBESJ-SECBINFHSA-N. The full InChI is InChI=1S/C10H11NO3/c1-13-10(12)9-6-11-7-4-2-3-5-8(7)14-9/h2-5,9,11H,6H2,1H3/t9-/m1/s1.
What are the key properties of methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate?
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate has a molecular weight of 193.20 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 2090947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).