benzyl (4aS,8aS)-6-[(2-chloropyrimidin-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate

C20H23ClN4O3 — CID 122694974

IUPACbenzyl (4aS,8aS)-6-[(2-chloropyrimidin-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCO[C@H]2CN(Cc3cnc(Cl)nc3)CC[C@@H]21
InChIInChI=1S/C20H23ClN4O3/c21-19-22-10-16(11-23-19)12-24-7-6-17-18(13-24)27-9-8-25(17)20(26)28-14-15-4-2-1-3-5-15/h1-5,10-11,17-18H,6-9,12-14H2/t17-,18-/m0/s1
InChIKeyJMCDGOFQTCKNHE-ROUUACIJSA-N
MW402.88 g/mol
LogP2.74
Rot. Bonds4

About benzyl (4aS,8aS)-6-[(2-chloropyrimidin-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate

benzyl (4aS,8aS)-6-[(2-chloropyrimidin-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate (PubChem CID 122694974) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is benzyl (4aS,8aS)-6-[(2-chloropyrimidin-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,8aS)-6-[(2-chloropyrimidin-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
PubChem CID122694974
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Namebenzyl (4aS,8aS)-6-[(2-chloropyrimidin-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCO[C@H]2CN(Cc3cnc(Cl)nc3)CC[C@@H]21
InChIInChI=1S/C20H23ClN4O3/c21-19-22-10-16(11-23-19)12-24-7-6-17-18(13-24)27-9-8-25(17)20(26)28-14-15-4-2-1-3-5-15/h1-5,10-11,17-18H,6-9,12-14H2/t17-,18-/m0/s1
InChIKeyJMCDGOFQTCKNHE-ROUUACIJSA-N
XLogP2.74
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl (4aS,8aS)-6-[(2-chloropyrimidin-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate with MolForge

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Related Compounds

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CID 155821015
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CID 166564975
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 163270264
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
chloromethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxylate
CID 164660396
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl (3R)-3-(aminomethyl)morpholine-4-carboxylate
CID 91666877
4-benzyl-2-piperidin-2-ylmorpholine
CID 82380108
2-(1-benzylpiperidin-4-yl)-4-[(4-methoxyphenyl)methyl]morpholine
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benzyl (3aS,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 10891094
benzyl (2R)-4-[(5-hydroxy-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate
CID 122435525

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,8aS)-6-[(2-chloropyrimidin-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?
The IUPAC name of benzyl (4aS,8aS)-6-[(2-chloropyrimidin-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate (CID 122694974) is benzyl (4aS,8aS)-6-[(2-chloropyrimidin-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for benzyl (4aS,8aS)-6-[(2-chloropyrimidin-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for benzyl (4aS,8aS)-6-[(2-chloropyrimidin-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate is O=C(OCc1ccccc1)N1CCO[C@H]2CN(Cc3cnc(Cl)nc3)CC[C@@H]21.
What is the InChIKey of benzyl (4aS,8aS)-6-[(2-chloropyrimidin-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?
The InChIKey is JMCDGOFQTCKNHE-ROUUACIJSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c21-19-22-10-16(11-23-19)12-24-7-6-17-18(13-24)27-9-8-25(17)20(26)28-14-15-4-2-1-3-5-15/h1-5,10-11,17-18H,6-9,12-14H2/t17-,18-/m0/s1.
What are the key properties of benzyl (4aS,8aS)-6-[(2-chloropyrimidin-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?
benzyl (4aS,8aS)-6-[(2-chloropyrimidin-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate has a molecular weight of 402.88 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,8aS)-6-[(2-chloropyrimidin-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 122694974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).