benzyl 8-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C28H34N2O6 — CID 178053667

IUPACbenzyl 8-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=C=O)CC1(O)CCN(c2cccc3c2OCCN3C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C28H34N2O6/c1-27(2,3)36-22(19-31)18-28(33)12-14-29(15-13-28)23-10-7-11-24-25(23)34-17-16-30(24)26(32)35-20-21-8-5-4-6-9-21/h4-11,33H,12-18,20H2,1-3H3
InChIKeyDJBYUOOQBXKIHF-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.47
Rot. Bonds6

About benzyl 8-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

benzyl 8-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 178053667) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is benzyl 8-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 8-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID178053667
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Namebenzyl 8-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=C=O)CC1(O)CCN(c2cccc3c2OCCN3C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C28H34N2O6/c1-27(2,3)36-22(19-31)18-28(33)12-14-29(15-13-28)23-10-7-11-24-25(23)34-17-16-30(24)26(32)35-20-21-8-5-4-6-9-21/h4-11,33H,12-18,20H2,1-3H3
InChIKeyDJBYUOOQBXKIHF-UHFFFAOYSA-N
XLogP4.47
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

benzyl 7-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 178053709
benzyl 8-iodo-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 133060080
benzyl 8-[(4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexen-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 170625577
benzyl 8-bromo-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 69056945
benzyl (2S)-2-methyl-8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 170625492
benzyl 2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 176887420
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
benzyl 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexatrienylmethyl 8-bromo-6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 159754761
1-O-benzyl 1-O'-tert-butyl spiro[2,4-dihydroquinoline-3,4'-piperidine]-1,1'-dicarboxylate
CID 118412303
benzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 133060509
tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 156832114
benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 86287947

Frequently Asked Questions

What is the IUPAC name of benzyl 8-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of benzyl 8-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 178053667) is benzyl 8-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for benzyl 8-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for benzyl 8-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is CC(C)(C)OC(=C=O)CC1(O)CCN(c2cccc3c2OCCN3C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 8-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is DJBYUOOQBXKIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-27(2,3)36-22(19-31)18-28(33)12-14-29(15-13-28)23-10-7-11-24-25(23)34-17-16-30(24)26(32)35-20-21-8-5-4-6-9-21/h4-11,33H,12-18,20H2,1-3H3.
What are the key properties of benzyl 8-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
benzyl 8-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 178053667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).