1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid

C16H21NO4 — CID 65054433

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(Cc2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C16H21NO4/c18-16(19)13-3-1-6-17(11-13)10-12-4-5-14-15(9-12)21-8-2-7-20-14/h4-5,9,13H,1-3,6-8,10-11H2,(H,18,19)
InChIKeyOQGPYFVZXBFNBZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.14
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid (PubChem CID 65054433) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid
PubChem CID65054433
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(Cc2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C16H21NO4/c18-16(19)13-3-1-6-17(11-13)10-12-4-5-14-15(9-12)21-8-2-7-20-14/h4-5,9,13H,1-3,6-8,10-11H2,(H,18,19)
InChIKeyOQGPYFVZXBFNBZ-UHFFFAOYSA-N
XLogP2.14
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid
CID 65059851
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine-3-carboxylic acid
CID 43440847
1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
CID 91779862
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65063414
(3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 66726449
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355315
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]piperidine-3-carboxylic acid
CID 126786883
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-3-yl]-N-methylmethanamine
CID 61204325
1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 24904650
(3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904719
N-(1-benzylpiperidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86945147
2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 65068120

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid (CID 65054433) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(Cc2ccc3c(c2)OCCCO3)C1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid?
The InChIKey is OQGPYFVZXBFNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-16(19)13-3-1-6-17(11-13)10-12-4-5-14-15(9-12)21-8-2-7-20-14/h4-5,9,13H,1-3,6-8,10-11H2,(H,18,19).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 65054433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).