chloromethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxylate

C10H16ClNO3 — CID 164660396

IUPACchloromethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxylate
SMILESO=C(OCCl)N1CCOC2CCCCC21
InChIInChI=1S/C10H16ClNO3/c11-7-15-10(13)12-5-6-14-9-4-2-1-3-8(9)12/h8-9H,1-7H2
InChIKeyADRLZMJVOKQKTI-UHFFFAOYSA-N
MW233.69 g/mol
LogP1.96
Rot. Bonds1

About chloromethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxylate

chloromethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxylate (PubChem CID 164660396) has the molecular formula C10H16ClNO3 and a molecular weight of 233.69 g/mol. Its IUPAC name is chloromethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxylate.

Molecular Properties

Compound Namechloromethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxylate
PubChem CID164660396
Molecular FormulaC10H16ClNO3
Molecular Weight233.69 g/mol
Exact Mass233.08
IUPAC Namechloromethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxylate
SMILESO=C(OCCl)N1CCOC2CCCCC21
InChIInChI=1S/C10H16ClNO3/c11-7-15-10(13)12-5-6-14-9-4-2-1-3-8(9)12/h8-9H,1-7H2
InChIKeyADRLZMJVOKQKTI-UHFFFAOYSA-N
XLogP1.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.69
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-chloroethanone
CID 51889854
benzyl (2R)-2-[(2S)-oxolan-2-yl]pyrrolidine-1-carboxylate
CID 155821015
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclopropyl)methanone
CID 52985742
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-aminoethoxy)ethanone
CID 79473416
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-2-methoxypropan-1-one
CID 114144993
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(piperidin-1-yl)methanone
CID 115589152
N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 71684011
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(1-aminocyclohexyl)ethanone
CID 64677938
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone
CID 99782883
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(2-aminoethoxy)ethanone
CID 79479749
methyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate
CID 100909929
chloromethyl (2R)-2-methylpiperidine-1-carboxylate
CID 89037261

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxylate?
The IUPAC name of chloromethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxylate (CID 164660396) is chloromethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxylate.
What is the SMILES notation for chloromethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxylate?
The canonical SMILES for chloromethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxylate is O=C(OCCl)N1CCOC2CCCCC21.
What is the InChIKey of chloromethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxylate?
The InChIKey is ADRLZMJVOKQKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO3/c11-7-15-10(13)12-5-6-14-9-4-2-1-3-8(9)12/h8-9H,1-7H2.
What are the key properties of chloromethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxylate?
chloromethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxylate has a molecular weight of 233.69 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 164660396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).