(3R)-1-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-yloxy)ethyl]piperidine-3-carboxylic acid

C22H25NO4 — CID 70142432

IUPAC(3R)-1-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-yloxy)ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CCOC2Cc3ccccc3Oc3ccccc32)C1
InChIInChI=1S/C22H25NO4/c24-22(25)17-7-5-11-23(15-17)12-13-26-21-14-16-6-1-3-9-19(16)27-20-10-4-2-8-18(20)21/h1-4,6,8-10,17,21H,5,7,11-15H2,(H,24,25)/t17-,21?/m1/s1
InChIKeyONMQELKSSHCXLX-OQHSHRKDSA-N
MW367.44 g/mol
LogP3.89
Rot. Bonds5

About (3R)-1-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-yloxy)ethyl]piperidine-3-carboxylic acid

(3R)-1-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-yloxy)ethyl]piperidine-3-carboxylic acid (PubChem CID 70142432) has the molecular formula C22H25NO4 and a molecular weight of 367.44 g/mol. Its IUPAC name is (3R)-1-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-yloxy)ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-yloxy)ethyl]piperidine-3-carboxylic acid
PubChem CID70142432
Molecular FormulaC22H25NO4
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Name(3R)-1-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-yloxy)ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CCOC2Cc3ccccc3Oc3ccccc32)C1
InChIInChI=1S/C22H25NO4/c24-22(25)17-7-5-11-23(15-17)12-13-26-21-14-16-6-1-3-9-19(16)27-20-10-4-2-8-18(20)21/h1-4,6,8-10,17,21H,5,7,11-15H2,(H,24,25)/t17-,21?/m1/s1
InChIKeyONMQELKSSHCXLX-OQHSHRKDSA-N
XLogP3.89
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-yloxy)ethyl]piperidine-3-carboxylic acid 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
1-[2-[(9-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxy]ethyl]piperidine-3-carboxylic acid
CID 67730578
(3R)-1-[2-(2-phenoxazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid
CID 10915935
(3R)-1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylic acid
CID 70143140
ethyl (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylate
CID 70203449
(3R)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl]piperidine-3-carboxylic acid
CID 22869120
(3S)-1-[2-(2-chlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 93048495
(3R)-1-(4-phenoxybutyl)piperidine-3-carboxylic acid;hydrochloride
CID 67723520
(3R)-1-[2-(2-carbazol-9-ylethoxy)ethyl]piperidine-3-carboxylic acid
CID 11079073
(3R)-1-[2-(2,2-diphenylethenoxy)ethyl]piperidine-3-carboxylic acid
CID 10620277
ethyl 1-[2-[(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate
CID 50851762
1-[2-[4-(N-phenylanilino)butoxy]ethyl]piperidine-3-carboxylic acid
CID 21266393

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-yloxy)ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-yloxy)ethyl]piperidine-3-carboxylic acid (CID 70142432) is (3R)-1-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-yloxy)ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-yloxy)ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-yloxy)ethyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(CCOC2Cc3ccccc3Oc3ccccc32)C1.
What is the InChIKey of (3R)-1-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-yloxy)ethyl]piperidine-3-carboxylic acid?
The InChIKey is ONMQELKSSHCXLX-OQHSHRKDSA-N. The full InChI is InChI=1S/C22H25NO4/c24-22(25)17-7-5-11-23(15-17)12-13-26-21-14-16-6-1-3-9-19(16)27-20-10-4-2-8-18(20)21/h1-4,6,8-10,17,21H,5,7,11-15H2,(H,24,25)/t17-,21?/m1/s1.
What are the key properties of (3R)-1-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-yloxy)ethyl]piperidine-3-carboxylic acid?
(3R)-1-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-yloxy)ethyl]piperidine-3-carboxylic acid has a molecular weight of 367.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-yloxy)ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70142432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).