tert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate

C15H20N2O4 — CID 67626027

IUPACtert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)[C@@H]1CNc2ccccc2O1
InChIInChI=1S/C15H20N2O4/c1-15(2,3)21-13(18)9-17-14(19)12-8-16-10-6-4-5-7-11(10)20-12/h4-7,12,16H,8-9H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyAMYPOCLGQGYPCJ-LBPRGKRZSA-N
MW292.33 g/mol
LogP1.32
Rot. Bonds3

About tert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate

tert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate (PubChem CID 67626027) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate
PubChem CID67626027
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Nametert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)[C@@H]1CNc2ccccc2O1
InChIInChI=1S/C15H20N2O4/c1-15(2,3)21-13(18)9-17-14(19)12-8-16-10-6-4-5-7-11(10)20-12/h4-7,12,16H,8-9H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyAMYPOCLGQGYPCJ-LBPRGKRZSA-N
XLogP1.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate with MolForge

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Related Compounds

N-(4-hydroxy-2,2-dimethylbutyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 106147903
N-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24706737
N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43242556
N-(cyclobutylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43298737
N-(1-hydroxy-2-methylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43500038
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 106247663
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-methylpentanoic acid
CID 62047956
N-[(1-methylpyrrol-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 106416776
N-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 106176392
N-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 79107400
N-(2-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24701248

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate (CID 67626027) is tert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)[C@@H]1CNc2ccccc2O1.
What is the InChIKey of tert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate?
The InChIKey is AMYPOCLGQGYPCJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-15(2,3)21-13(18)9-17-14(19)12-8-16-10-6-4-5-7-11(10)20-12/h4-7,12,16H,8-9H2,1-3H3,(H,17,19)/t12-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate?
tert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate has a molecular weight of 292.33 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate is sourced from PubChem (CID 67626027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).