4-[[3-(oxan-4-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C17H28N2O4 — CID 122023608

IUPAC4-[[3-(oxan-4-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCC(C3CCOCC3)C2)CC1
InChIInChI=1S/C17H28N2O4/c20-16(21)13-1-3-15(4-2-13)18-17(22)19-8-5-14(11-19)12-6-9-23-10-7-12/h12-15H,1-11H2,(H,18,22)(H,20,21)
InChIKeyIJLUVGZENHVAOP-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.09
Rot. Bonds3

About 4-[[3-(oxan-4-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[3-(oxan-4-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122023608) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-[[3-(oxan-4-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(oxan-4-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122023608
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name4-[[3-(oxan-4-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCC(C3CCOCC3)C2)CC1
InChIInChI=1S/C17H28N2O4/c20-16(21)13-1-3-15(4-2-13)18-17(22)19-8-5-14(11-19)12-6-9-23-10-7-12/h12-15H,1-11H2,(H,18,22)(H,20,21)
InChIKeyIJLUVGZENHVAOP-UHFFFAOYSA-N
XLogP2.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(oxan-4-ylcarbamoyl)piperidine-4-carboxylic acid
CID 43610485
4-[[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023992
4-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 81204653
4-[(4-carbamoylpiperidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 61193762
4-[[3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023327
4-(piperazine-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 19391498
3-[(2-methylmorpholine-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66030812
4-[(4-methoxycarbonyl-3-methylpiperidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024211
4-[(4-cyclopropylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 61443231
4-[(4-methylazepane-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 63626346
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-ylcarbamoyl)piperidine-4-carboxylic acid
CID 122003861
cis-(1R,3S)-3-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106320203

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(oxan-4-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(oxan-4-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122023608) is 4-[[3-(oxan-4-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(oxan-4-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(oxan-4-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)N2CCC(C3CCOCC3)C2)CC1.
What is the InChIKey of 4-[[3-(oxan-4-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is IJLUVGZENHVAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c20-16(21)13-1-3-15(4-2-13)18-17(22)19-8-5-14(11-19)12-6-9-23-10-7-12/h12-15H,1-11H2,(H,18,22)(H,20,21).
What are the key properties of 4-[[3-(oxan-4-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[3-(oxan-4-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 324.42 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(oxan-4-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).