(3R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxylic acid

C15H16BrNO5 — CID 125132586

IUPAC(3R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)c2cc(Br)c3c(c2)OCCO3)C1
InChIInChI=1S/C15H16BrNO5/c16-11-6-10(7-12-13(11)22-5-4-21-12)14(18)17-3-1-2-9(8-17)15(19)20/h6-7,9H,1-5,8H2,(H,19,20)/t9-/m1/s1
InChIKeyNMKGISPOCHQCBF-SECBINFHSA-N
MW370.20 g/mol
LogP2.16
Rot. Bonds2

About (3R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxylic acid

(3R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxylic acid (PubChem CID 125132586) has the molecular formula C15H16BrNO5 and a molecular weight of 370.20 g/mol. Its IUPAC name is (3R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxylic acid
PubChem CID125132586
Molecular FormulaC15H16BrNO5
Molecular Weight370.20 g/mol
Exact Mass369.02
IUPAC Name(3R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)c2cc(Br)c3c(c2)OCCO3)C1
InChIInChI=1S/C15H16BrNO5/c16-11-6-10(7-12-13(11)22-5-4-21-12)14(18)17-3-1-2-9(8-17)15(19)20/h6-7,9H,1-5,8H2,(H,19,20)/t9-/m1/s1
InChIKeyNMKGISPOCHQCBF-SECBINFHSA-N
XLogP2.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid
CID 78925377
1-(3,5-dichlorobenzoyl)piperidine-3-carboxylic acid
CID 16774326
1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43241951
N-(5-bromo-2-pyridinyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxamide
CID 55813142
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid
CID 45341302
(3S)-1-(3,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 858669
(2R)-1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038260
1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126794675
1-(3,4-dihydroxybenzoyl)piperidine-3-carboxylic acid
CID 107727974
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
(3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 81125596
(3R)-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257324

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxylic acid (CID 125132586) is (3R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(C(=O)c2cc(Br)c3c(c2)OCCO3)C1.
What is the InChIKey of (3R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is NMKGISPOCHQCBF-SECBINFHSA-N. The full InChI is InChI=1S/C15H16BrNO5/c16-11-6-10(7-12-13(11)22-5-4-21-12)14(18)17-3-1-2-9(8-17)15(19)20/h6-7,9H,1-5,8H2,(H,19,20)/t9-/m1/s1.
What are the key properties of (3R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxylic acid?
(3R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 370.20 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 125132586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).