ethyl (4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carboxylate

C21H31NO3 — CID 134877376

IUPACethyl (4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carboxylate
SMILESCCOC(=O)C1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C21H31NO3/c1-5-24-20(23)19-22(14-16-9-7-6-8-10-16)21(3,4)17-12-11-15(2)13-18(17)25-19/h6-10,15,17-19H,5,11-14H2,1-4H3/t15-,17-,18-,19?/m1/s1
InChIKeyMHQZGEVNOFAWJU-WUDVTJOCSA-N
MW345.48 g/mol
LogP3.99
Rot. Bonds4

About ethyl (4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carboxylate

ethyl (4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carboxylate (PubChem CID 134877376) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is ethyl (4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carboxylate
PubChem CID134877376
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Nameethyl (4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carboxylate
SMILESCCOC(=O)C1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C21H31NO3/c1-5-24-20(23)19-22(14-16-9-7-6-8-10-16)21(3,4)17-12-11-15(2)13-18(17)25-19/h6-10,15,17-19H,5,11-14H2,1-4H3/t15-,17-,18-,19?/m1/s1
InChIKeyMHQZGEVNOFAWJU-WUDVTJOCSA-N
XLogP3.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carboxylate with MolForge

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Related Compounds

ST031674
CID 9429712
ST031675
CID 9429714
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5S)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidine-5-carboxylate
CID 10948743
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidine-5-carboxylate
CID 11003259
1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-2-methylpropan-1-one
CID 14571050
1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)propan-1-one
CID 14571052
1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)pentan-1-one
CID 73043158
(8aR)-4-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-one
CID 135037439
(4aS)-4-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-one
CID 135037445
(5-Methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylethyl)aziridine-2-carboxylate
CID 3939576
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-1-[(1S)-1-phenylethyl]aziridine-2-carboxylate
CID 9880560
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-1-[(1S)-1-phenylethyl]aziridine-2-carboxylate
CID 9945380

Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carboxylate?
The IUPAC name of ethyl (4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carboxylate (CID 134877376) is ethyl (4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carboxylate.
What is the SMILES notation for ethyl (4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carboxylate?
The canonical SMILES for ethyl (4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carboxylate is CCOC(=O)C1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1.
What is the InChIKey of ethyl (4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carboxylate?
The InChIKey is MHQZGEVNOFAWJU-WUDVTJOCSA-N. The full InChI is InChI=1S/C21H31NO3/c1-5-24-20(23)19-22(14-16-9-7-6-8-10-16)21(3,4)17-12-11-15(2)13-18(17)25-19/h6-10,15,17-19H,5,11-14H2,1-4H3/t15-,17-,18-,19?/m1/s1.
What are the key properties of ethyl (4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carboxylate?
ethyl (4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carboxylate has a molecular weight of 345.48 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carboxylate is sourced from PubChem (CID 134877376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).