3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

C21H26N2O4 — CID 17374583

IUPAC3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1C(=O)Nc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C21H26N2O4/c24-19(17-13-3-5-14(6-4-13)18(17)21(26)27)22-16-9-7-15(8-10-16)20(25)23-11-1-2-12-23/h7-10,13-14,17-18H,1-6,11-12H2,(H,22,24)(H,26,27)
InChIKeyQJYMVHPWVBCBQO-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.00
Rot. Bonds4

About 3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 17374583) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID17374583
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1C(=O)Nc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C21H26N2O4/c24-19(17-13-3-5-14(6-4-13)18(17)21(26)27)22-16-9-7-15(8-10-16)20(25)23-11-1-2-12-23/h7-10,13-14,17-18H,1-6,11-12H2,(H,22,24)(H,26,27)
InChIKeyQJYMVHPWVBCBQO-UHFFFAOYSA-N
XLogP3.00
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27520191
(1S,2S,3R,4S)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18558016
(1R,2S,3S,4S)-3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40636044
(1S,2S,3S,4R)-3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98271082
3-[(4-carboxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883101
(2R,3S)-3-(phenylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 1400202
(2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40636498
4-[(1-benzoylpiperidine-4-carbonyl)amino]benzoic acid
CID 119177742
(1S,6S)-6-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1080158
N-[4-(4-acetyl-1,4-diazepane-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 134061665
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637
1-N,4-N-bis[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 17196721

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 17374583) is 3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1C(=O)Nc1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of 3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is QJYMVHPWVBCBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-19(17-13-3-5-14(6-4-13)18(17)21(26)27)22-16-9-7-15(8-10-16)20(25)23-11-1-2-12-23/h7-10,13-14,17-18H,1-6,11-12H2,(H,22,24)(H,26,27).
What are the key properties of 3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 17374583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).