ethyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate

C18H25NO3 — CID 15389749

IUPACethyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate
SMILESCCCN1CCO[C@@H]2c3cc(C(=O)OCC)ccc3CC[C@H]21
InChIInChI=1S/C18H25NO3/c1-3-9-19-10-11-22-17-15-12-14(18(20)21-4-2)6-5-13(15)7-8-16(17)19/h5-6,12,16-17H,3-4,7-11H2,1-2H3/t16-,17-/m1/s1
InChIKeyDTNBLXRAVILHMO-IAGOWNOFSA-N
MW303.40 g/mol
LogP2.96
Rot. Bonds4

About ethyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate

ethyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate (PubChem CID 15389749) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is ethyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate
PubChem CID15389749
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nameethyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate
SMILESCCCN1CCO[C@@H]2c3cc(C(=O)OCC)ccc3CC[C@H]21
InChIInChI=1S/C18H25NO3/c1-3-9-19-10-11-22-17-15-12-14(18(20)21-4-2)6-5-13(15)7-8-16(17)19/h5-6,12,16-17H,3-4,7-11H2,1-2H3/t16-,17-/m1/s1
InChIKeyDTNBLXRAVILHMO-IAGOWNOFSA-N
XLogP2.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate?
The IUPAC name of ethyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate (CID 15389749) is ethyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate.
What is the SMILES notation for ethyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate?
The canonical SMILES for ethyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate is CCCN1CCO[C@@H]2c3cc(C(=O)OCC)ccc3CC[C@H]21.
What is the InChIKey of ethyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate?
The InChIKey is DTNBLXRAVILHMO-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H25NO3/c1-3-9-19-10-11-22-17-15-12-14(18(20)21-4-2)6-5-13(15)7-8-16(17)19/h5-6,12,16-17H,3-4,7-11H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of ethyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate?
ethyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate is sourced from PubChem (CID 15389749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).