(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid

C14H17NO5 — CID 95426448

IUPAC(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1c2ccccc2OC[C@H]1C(=O)O
InChIInChI=1S/C14H17NO5/c1-14(2,3)20-13(18)15-9-6-4-5-7-11(9)19-8-10(15)12(16)17/h4-7,10H,8H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyQPZRXMSFUORUKB-JTQLQIEISA-N
MW279.29 g/mol
LogP2.27
Rot. Bonds1

About (3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid

(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid (PubChem CID 95426448) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
PubChem CID95426448
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1c2ccccc2OC[C@H]1C(=O)O
InChIInChI=1S/C14H17NO5/c1-14(2,3)20-13(18)15-9-6-4-5-7-11(9)19-8-10(15)12(16)17/h4-7,10H,8H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyQPZRXMSFUORUKB-JTQLQIEISA-N
XLogP2.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl 3-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 11324696
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 152767426
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 165445305
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
CID 10739815
(2R)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 175870480
tert-butyl (4R)-6-bromo-2-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene-5-carboxylate
CID 102344133
1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propan-2-yl-2,3-dihydroindole-2-carboxylic acid
CID 165438296
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate
CID 165145719

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid?
The IUPAC name of (3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid (CID 95426448) is (3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid is CC(C)(C)OC(=O)N1c2ccccc2OC[C@H]1C(=O)O.
What is the InChIKey of (3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid?
The InChIKey is QPZRXMSFUORUKB-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17NO5/c1-14(2,3)20-13(18)15-9-6-4-5-7-11(9)19-8-10(15)12(16)17/h4-7,10H,8H2,1-3H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid?
(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid is sourced from PubChem (CID 95426448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).