ethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate

C12H21NO3 — CID 124670169

IUPACethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate
SMILESCCOC(=O)CN1CCO[C@H]2CCCC[C@H]21
InChIInChI=1S/C12H21NO3/c1-2-15-12(14)9-13-7-8-16-11-6-4-3-5-10(11)13/h10-11H,2-9H2,1H3/t10-,11+/m1/s1
InChIKeyNQVQHHVKTOGCGT-MNOVXSKESA-N
MW227.30 g/mol
LogP1.19
Rot. Bonds3

About ethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate

ethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate (PubChem CID 124670169) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate
PubChem CID124670169
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate
SMILESCCOC(=O)CN1CCO[C@H]2CCCC[C@H]21
InChIInChI=1S/C12H21NO3/c1-2-15-12(14)9-13-7-8-16-11-6-4-3-5-10(11)13/h10-11H,2-9H2,1H3/t10-,11+/m1/s1
InChIKeyNQVQHHVKTOGCGT-MNOVXSKESA-N
XLogP1.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate?
The IUPAC name of ethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate (CID 124670169) is ethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate is CCOC(=O)CN1CCO[C@H]2CCCC[C@H]21.
What is the InChIKey of ethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate?
The InChIKey is NQVQHHVKTOGCGT-MNOVXSKESA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-15-12(14)9-13-7-8-16-11-6-4-3-5-10(11)13/h10-11H,2-9H2,1H3/t10-,11+/m1/s1.
What are the key properties of ethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate?
ethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate has a molecular weight of 227.30 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate is sourced from PubChem (CID 124670169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).