ethyl (8S)-10-methoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydropyrido[2,3-i][1,4]oxazecine-4-carboxylate

C20H31N3O6 — CID 142509464

IUPACethyl (8S)-10-methoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydropyrido[2,3-i][1,4]oxazecine-4-carboxylate
SMILESCCOC(=O)N1CCC[C@H](NC(=O)OC(C)(C)C)c2nc(OC)ccc2OCC1
InChIInChI=1S/C20H31N3O6/c1-6-27-19(25)23-11-7-8-14(21-18(24)29-20(2,3)4)17-15(28-13-12-23)9-10-16(22-17)26-5/h9-10,14H,6-8,11-13H2,1-5H3,(H,21,24)/t14-/m0/s1
InChIKeyZKNRASWVMCVJKM-AWEZNQCLSA-N
MW409.48 g/mol
LogP3.29
Rot. Bonds3

About ethyl (8S)-10-methoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydropyrido[2,3-i][1,4]oxazecine-4-carboxylate

ethyl (8S)-10-methoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydropyrido[2,3-i][1,4]oxazecine-4-carboxylate (PubChem CID 142509464) has the molecular formula C20H31N3O6 and a molecular weight of 409.48 g/mol. Its IUPAC name is ethyl (8S)-10-methoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydropyrido[2,3-i][1,4]oxazecine-4-carboxylate.

Molecular Properties

Compound Nameethyl (8S)-10-methoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydropyrido[2,3-i][1,4]oxazecine-4-carboxylate
PubChem CID142509464
Molecular FormulaC20H31N3O6
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC Nameethyl (8S)-10-methoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydropyrido[2,3-i][1,4]oxazecine-4-carboxylate
SMILESCCOC(=O)N1CCC[C@H](NC(=O)OC(C)(C)C)c2nc(OC)ccc2OCC1
InChIInChI=1S/C20H31N3O6/c1-6-27-19(25)23-11-7-8-14(21-18(24)29-20(2,3)4)17-15(28-13-12-23)9-10-16(22-17)26-5/h9-10,14H,6-8,11-13H2,1-5H3,(H,21,24)/t14-/m0/s1
InChIKeyZKNRASWVMCVJKM-AWEZNQCLSA-N
XLogP3.29
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (8S)-10-methoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydropyrido[2,3-i][1,4]oxazecine-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-2-yl]acetate
CID 97299942
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CID 142005504
tert-butyl N-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 97007663
ethyl 4-[[N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111087819
benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59753506
tert-butyl N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 164592811
ethyl 3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-oxopropanoate
CID 174735969
tert-butyl N-(6-tert-butyl-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 58215859
tert-butyl 3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate
CID 163238292
ethyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
CID 10615174
tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate
CID 58603126
tert-butyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)carbamate
CID 46941969

Frequently Asked Questions

What is the IUPAC name of ethyl (8S)-10-methoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydropyrido[2,3-i][1,4]oxazecine-4-carboxylate?
The IUPAC name of ethyl (8S)-10-methoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydropyrido[2,3-i][1,4]oxazecine-4-carboxylate (CID 142509464) is ethyl (8S)-10-methoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydropyrido[2,3-i][1,4]oxazecine-4-carboxylate.
What is the SMILES notation for ethyl (8S)-10-methoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydropyrido[2,3-i][1,4]oxazecine-4-carboxylate?
The canonical SMILES for ethyl (8S)-10-methoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydropyrido[2,3-i][1,4]oxazecine-4-carboxylate is CCOC(=O)N1CCC[C@H](NC(=O)OC(C)(C)C)c2nc(OC)ccc2OCC1.
What is the InChIKey of ethyl (8S)-10-methoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydropyrido[2,3-i][1,4]oxazecine-4-carboxylate?
The InChIKey is ZKNRASWVMCVJKM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H31N3O6/c1-6-27-19(25)23-11-7-8-14(21-18(24)29-20(2,3)4)17-15(28-13-12-23)9-10-16(22-17)26-5/h9-10,14H,6-8,11-13H2,1-5H3,(H,21,24)/t14-/m0/s1.
What are the key properties of ethyl (8S)-10-methoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydropyrido[2,3-i][1,4]oxazecine-4-carboxylate?
ethyl (8S)-10-methoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydropyrido[2,3-i][1,4]oxazecine-4-carboxylate has a molecular weight of 409.48 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8S)-10-methoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydropyrido[2,3-i][1,4]oxazecine-4-carboxylate is sourced from PubChem (CID 142509464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).