(3R)-3-ethyl-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid

C19H27NO5 — CID 97132227

About (3R)-3-ethyl-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid

(3R)-3-ethyl-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 97132227) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3R)-3-ethyl-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-ethyl-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
• PubChem CID: 97132227
• Molecular Formula: C19H27NO5
• Molecular Weight: 349.43 g/mol
• Exact Mass: 349.19
• IUPAC Name: (3R)-3-ethyl-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
• SMILES: CC[C@@]1(C(=O)O)CCCN(Cc2cc3c(cc2OC)OCCCO3)C1
• InChI: InChI=1S/C19H27NO5/c1-3-19(18(21)22)6-4-7-20(13-19)12-14-10-16-17(11-15(14)23-2)25-9-5-8-24-16/h10-11H,3-9,12-13H2,1-2H3,(H,21,22)/t19-/m1/s1
• InChIKey: CZFDVJMLXNVKOP-LJQANCHMSA-N
• XLogP: 2.93
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.43
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R)-3-ethyl-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid (CID 97132227) is (3R)-3-ethyl-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R)-3-ethyl-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R)-3-ethyl-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid is CC[C@@]1(C(=O)O)CCCN(Cc2cc3c(cc2OC)OCCCO3)C1.

What is the InChIKey of (3R)-3-ethyl-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid?

The InChIKey is CZFDVJMLXNVKOP-LJQANCHMSA-N. The full InChI is InChI=1S/C19H27NO5/c1-3-19(18(21)22)6-4-7-20(13-19)12-14-10-16-17(11-15(14)23-2)25-9-5-8-24-16/h10-11H,3-9,12-13H2,1-2H3,(H,21,22)/t19-/m1/s1.

What are the key properties of (3R)-3-ethyl-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid?

(3R)-3-ethyl-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-ethyl-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97132227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).