ethyl (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylate

C25H32N2O3 — CID 70203449

IUPACethyl (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCCN2Cc3ccccc3Oc3ccccc3C2)C1
InChIInChI=1S/C25H32N2O3/c1-2-29-25(28)22-11-7-14-26(19-22)15-8-16-27-17-20-9-3-5-12-23(20)30-24-13-6-4-10-21(24)18-27/h3-6,9-10,12-13,22H,2,7-8,11,14-19H2,1H3/t22-/m1/s1
InChIKeyCJPIHBNQXXPOFH-JOCHJYFZSA-N
MW408.54 g/mol
LogP4.46
Rot. Bonds6

About ethyl (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylate

ethyl (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylate (PubChem CID 70203449) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is ethyl (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylate
PubChem CID70203449
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Nameethyl (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCCN2Cc3ccccc3Oc3ccccc3C2)C1
InChIInChI=1S/C25H32N2O3/c1-2-29-25(28)22-11-7-14-26(19-22)15-8-16-27-17-20-9-3-5-12-23(20)30-24-13-6-4-10-21(24)18-27/h3-6,9-10,12-13,22H,2,7-8,11,14-19H2,1H3/t22-/m1/s1
InChIKeyCJPIHBNQXXPOFH-JOCHJYFZSA-N
XLogP4.46
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylate with MolForge

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Related Compounds

(3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylic acid
CID 22880169
ethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate
CID 67767181
ethyl 1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
CID 6603291
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
ethyl 1-[2-(9-phenylxanthen-9-yl)oxyethyl]piperidine-3-carboxylate
CID 10434259
ethyl (3S)-1-hexylpiperidine-3-carboxylate
CID 81337885
ethyl 1-(5,5-diphenylpent-4-enyl)piperidine-3-carboxylate
CID 54436757
ethyl (3R)-1-[4-(dimethylamino)-4-oxobutyl]piperidine-3-carboxylate
CID 115538067
ethyl (3R)-1-[3-(dimethylamino)propyl]piperidine-3-carboxylate
CID 103785632
ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride
CID 117069127
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate
CID 40800660

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylate (CID 70203449) is ethyl (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CCCN2Cc3ccccc3Oc3ccccc3C2)C1.
What is the InChIKey of ethyl (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylate?
The InChIKey is CJPIHBNQXXPOFH-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-2-29-25(28)22-11-7-14-26(19-22)15-8-16-27-17-20-9-3-5-12-23(20)30-24-13-6-4-10-21(24)18-27/h3-6,9-10,12-13,22H,2,7-8,11,14-19H2,1H3/t22-/m1/s1.
What are the key properties of ethyl (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylate?
ethyl (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylate is sourced from PubChem (CID 70203449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).