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

C17H23NO3 — CID 44591564

IUPACmethyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate
SMILESCCCN1CCO[C@@H]2c3cc(C(=O)OC)ccc3CC[C@H]21
InChIInChI=1S/C17H23NO3/c1-3-8-18-9-10-21-16-14-11-13(17(19)20-2)5-4-12(14)6-7-15(16)18/h4-5,11,15-16H,3,6-10H2,1-2H3/t15-,16-/m1/s1
InChIKeyHXKCWCQCZGIUKL-HZPDHXFCSA-N
MW289.38 g/mol
LogP2.57
Rot. Bonds3

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

methyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate (PubChem CID 44591564) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate
PubChem CID44591564
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate
SMILESCCCN1CCO[C@@H]2c3cc(C(=O)OC)ccc3CC[C@H]21
InChIInChI=1S/C17H23NO3/c1-3-8-18-9-10-21-16-14-11-13(17(19)20-2)5-4-12(14)6-7-15(16)18/h4-5,11,15-16H,3,6-10H2,1-2H3/t15-,16-/m1/s1
InChIKeyHXKCWCQCZGIUKL-HZPDHXFCSA-N
XLogP2.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4aR,10bS)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylic acid
CID 69241169
4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol
CID 10060538
9-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 13293117
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
4-[(4aR,10bR)-9-hydroxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]butanal
CID 129140885
methyl 3-(methylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 59505320
methyl 1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole-5-carboxylate
CID 70093731
(4aR,10bR)-4-(2-fluoroethyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 25015914
methyl 3-[2-(butanoylamino)ethyl]-2,3-dihydro-1H-indene-5-carboxylate
CID 22922688
methyl (3R)-3-(propan-2-ylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 66805276
methyl 2-propyl-1,2,3,4-tetrahydroquinoline-7-carboxylate
CID 86099354
(4aR,10bR)-9-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-3-ol
CID 58421256

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate?
The IUPAC name of methyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate (CID 44591564) is methyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate.
What is the SMILES notation for methyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate?
The canonical SMILES for methyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate is CCCN1CCO[C@@H]2c3cc(C(=O)OC)ccc3CC[C@H]21.
What is the InChIKey of methyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate?
The InChIKey is HXKCWCQCZGIUKL-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-8-18-9-10-21-16-14-11-13(17(19)20-2)5-4-12(14)6-7-15(16)18/h4-5,11,15-16H,3,6-10H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of methyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate?
methyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate is sourced from PubChem (CID 44591564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).