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

C9H8NO3- — CID 7020375

IUPAC(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
SMILESO=C([O-])[C@@H]1CNc2ccccc2O1
InChIInChI=1S/C9H9NO3/c11-9(12)8-5-10-6-3-1-2-4-7(6)13-8/h1-4,8,10H,5H2,(H,11,12)/p-1/t8-/m0/s1
InChIKeyVNTNLTOJGXENIZ-QMMMGPOBSA-M
MW178.17 g/mol
LogP-0.39
Rot. Bonds1

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

(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate (PubChem CID 7020375) has the molecular formula C9H8NO3- and a molecular weight of 178.17 g/mol. Its IUPAC name is (2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Name(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
PubChem CID7020375
Molecular FormulaC9H8NO3-
Molecular Weight178.17 g/mol
Exact Mass178.05
IUPAC Name(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
SMILESO=C([O-])[C@@H]1CNc2ccccc2O1
InChIInChI=1S/C9H9NO3/c11-9(12)8-5-10-6-3-1-2-4-7(6)13-8/h1-4,8,10H,5H2,(H,11,12)/p-1/t8-/m0/s1
InChIKeyVNTNLTOJGXENIZ-QMMMGPOBSA-M
XLogP-0.39
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220579
cyclopentyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 61279622
N-(3,5-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43100505
N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43242556
2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid
CID 61158959
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79181648
3,4-dihydro-2H-1,4-benzoxazin-2-yl(1,4-oxazepan-4-yl)methanone
CID 62973281
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)-4-phenylbutan-1-one
CID 116550220
3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958563
N-benzyl-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24690489

Frequently Asked Questions

What is the IUPAC name of (2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of (2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate (CID 7020375) is (2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for (2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for (2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate is O=C([O-])[C@@H]1CNc2ccccc2O1.
What is the InChIKey of (2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate?
The InChIKey is VNTNLTOJGXENIZ-QMMMGPOBSA-M. The full InChI is InChI=1S/C9H9NO3/c11-9(12)8-5-10-6-3-1-2-4-7(6)13-8/h1-4,8,10H,5H2,(H,11,12)/p-1/t8-/m0/s1.
What are the key properties of (2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate?
(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate has a molecular weight of 178.17 g/mol, XLogP of -0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 7020375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).