1-(4-bromo-3,5-dimethoxybenzoyl)pyrrolidine-3-carboxylic acid

C14H16BrNO5 — CID 63031265

IUPAC1-(4-bromo-3,5-dimethoxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC(C(=O)O)C2)cc(OC)c1Br
InChIInChI=1S/C14H16BrNO5/c1-20-10-5-9(6-11(21-2)12(10)15)13(17)16-4-3-8(7-16)14(18)19/h5-6,8H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyLNWDCPNXFBXYER-UHFFFAOYSA-N
MW358.19 g/mol
LogP2.01
Rot. Bonds4

About 1-(4-bromo-3,5-dimethoxybenzoyl)pyrrolidine-3-carboxylic acid

1-(4-bromo-3,5-dimethoxybenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63031265) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethoxybenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethoxybenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID63031265
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Name1-(4-bromo-3,5-dimethoxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC(C(=O)O)C2)cc(OC)c1Br
InChIInChI=1S/C14H16BrNO5/c1-20-10-5-9(6-11(21-2)12(10)15)13(17)16-4-3-8(7-16)14(18)19/h5-6,8H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyLNWDCPNXFBXYER-UHFFFAOYSA-N
XLogP2.01
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholine-2-carboxylic acid
CID 129466116
1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63030947
1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55150992
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 167837907
1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43241951
1-(4-hydroxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 110465982
1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427057
1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119353645
(4-bromo-3,5-dimethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119542621
(3S)-1-(3,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 858669
1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
(4-bromo-3,5-dimethoxyphenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119621609

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethoxybenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-3,5-dimethoxybenzoyl)pyrrolidine-3-carboxylic acid (CID 63031265) is 1-(4-bromo-3,5-dimethoxybenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3,5-dimethoxybenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3,5-dimethoxybenzoyl)pyrrolidine-3-carboxylic acid is COc1cc(C(=O)N2CCC(C(=O)O)C2)cc(OC)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethoxybenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LNWDCPNXFBXYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-20-10-5-9(6-11(21-2)12(10)15)13(17)16-4-3-8(7-16)14(18)19/h5-6,8H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 1-(4-bromo-3,5-dimethoxybenzoyl)pyrrolidine-3-carboxylic acid?
1-(4-bromo-3,5-dimethoxybenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 358.19 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethoxybenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).