(Z)-4-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pent-2-enoic acid

C19H25NO5 — CID 18008950

IUPAC(Z)-4-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pent-2-enoic acid
SMILESCC(C)/C(=C/C(=O)O)c1ccc2c(c1)OCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO5/c1-12(2)14(11-17(21)22)13-6-7-15-16(10-13)24-9-8-20(15)18(23)25-19(3,4)5/h6-7,10-12H,8-9H2,1-5H3,(H,21,22)/b14-11-
InChIKeyNEGYUHBUPGUPEE-KAMYIIQDSA-N
MW347.41 g/mol
LogP3.94
Rot. Bonds3

About (Z)-4-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pent-2-enoic acid

(Z)-4-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pent-2-enoic acid (PubChem CID 18008950) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (Z)-4-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pent-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pent-2-enoic acid
PubChem CID18008950
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(Z)-4-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pent-2-enoic acid
SMILESCC(C)/C(=C/C(=O)O)c1ccc2c(c1)OCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO5/c1-12(2)14(11-17(21)22)13-6-7-15-16(10-13)24-9-8-20(15)18(23)25-19(3,4)5/h6-7,10-12H,8-9H2,1-5H3,(H,21,22)/b14-11-
InChIKeyNEGYUHBUPGUPEE-KAMYIIQDSA-N
XLogP3.94
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 7-prop-1-en-2-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 165340726
tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 167066833
tert-butyl 7-(1-ethoxy-5-methyl-1-oxohexan-3-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 54328901
tert-butyl 7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 11610219
tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate
CID 171618611
tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 117046424
tert-butyl 4-(2-methylpropanoyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494664
tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59261296
tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 59261166
tert-butyl 7-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 142429031
tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;tert-butyl 7-chloro-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;methane
CID 160918751
tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 156832114

Frequently Asked Questions

What is the IUPAC name of (Z)-4-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pent-2-enoic acid?
The IUPAC name of (Z)-4-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pent-2-enoic acid (CID 18008950) is (Z)-4-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pent-2-enoic acid.
What is the SMILES notation for (Z)-4-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pent-2-enoic acid?
The canonical SMILES for (Z)-4-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pent-2-enoic acid is CC(C)/C(=C/C(=O)O)c1ccc2c(c1)OCCN2C(=O)OC(C)(C)C.
What is the InChIKey of (Z)-4-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pent-2-enoic acid?
The InChIKey is NEGYUHBUPGUPEE-KAMYIIQDSA-N. The full InChI is InChI=1S/C19H25NO5/c1-12(2)14(11-17(21)22)13-6-7-15-16(10-13)24-9-8-20(15)18(23)25-19(3,4)5/h6-7,10-12H,8-9H2,1-5H3,(H,21,22)/b14-11-.
What are the key properties of (Z)-4-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pent-2-enoic acid?
(Z)-4-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pent-2-enoic acid has a molecular weight of 347.41 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pent-2-enoic acid is sourced from PubChem (CID 18008950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).