2-[3-(3-methylbutoxy)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid

C16H22N2O4 — CID 122055980

IUPAC2-[3-(3-methylbutoxy)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
SMILESCC(C)CCOC1CCN(C(=O)c2cc(C(=O)O)ccn2)C1
InChIInChI=1S/C16H22N2O4/c1-11(2)5-8-22-13-4-7-18(10-13)15(19)14-9-12(16(20)21)3-6-17-14/h3,6,9,11,13H,4-5,7-8,10H2,1-2H3,(H,20,21)
InChIKeyJOBNRCCJNPNBGS-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.06
Rot. Bonds6

About 2-[3-(3-methylbutoxy)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid

2-[3-(3-methylbutoxy)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid (PubChem CID 122055980) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[3-(3-methylbutoxy)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3-methylbutoxy)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
PubChem CID122055980
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-[3-(3-methylbutoxy)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
SMILESCC(C)CCOC1CCN(C(=O)c2cc(C(=O)O)ccn2)C1
InChIInChI=1S/C16H22N2O4/c1-11(2)5-8-22-13-4-7-18(10-13)15(19)14-9-12(16(20)21)3-6-17-14/h3,6,9,11,13H,4-5,7-8,10H2,1-2H3,(H,20,21)
InChIKeyJOBNRCCJNPNBGS-UHFFFAOYSA-N
XLogP2.06
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122056069
2-[3-(cyclopropylmethoxy)piperidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122056346
2-(4-phenoxypiperidine-1-carbonyl)pyridine-4-carboxylic acid
CID 122055245
2-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055956
2-(3,3,4-trimethylpiperidine-1-carbonyl)pyridine-4-carboxylic acid
CID 122056218
2-(3-benzylpyrrolidine-1-carbonyl)pyridine-4-carboxylic acid
CID 122055218
1-[2-[(3R)-3-(3-methylbutoxy)pyrrolidine-1-carbonyl]phenyl]ethanone
CID 96784337
2-(4-methylazepane-1-carbonyl)pyridine-4-carboxylic acid
CID 122055947
2-[4-(trifluoromethyl)piperidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055905
2-[3-[(3S)-3-propoxypiperidine-1-carbonyl]phenyl]pyridine-4-carboxylic acid
CID 125163547
2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid
CID 122055710
2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055264

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylbutoxy)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-(3-methylbutoxy)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid (CID 122055980) is 2-[3-(3-methylbutoxy)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-(3-methylbutoxy)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-(3-methylbutoxy)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid is CC(C)CCOC1CCN(C(=O)c2cc(C(=O)O)ccn2)C1.
What is the InChIKey of 2-[3-(3-methylbutoxy)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid?
The InChIKey is JOBNRCCJNPNBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11(2)5-8-22-13-4-7-18(10-13)15(19)14-9-12(16(20)21)3-6-17-14/h3,6,9,11,13H,4-5,7-8,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-(3-methylbutoxy)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid?
2-[3-(3-methylbutoxy)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylbutoxy)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 122055980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).