4-[[1-[2-carboxy-2-(oxolan-3-yl)ethyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid

C20H31NO6 — CID 18645994

IUPAC4-[[1-[2-carboxy-2-(oxolan-3-yl)ethyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)C2(CC(C(=O)O)C3CCOC3)CCCC2)CC1
InChIInChI=1S/C20H31NO6/c22-17(23)13-3-5-15(6-4-13)21-19(26)20(8-1-2-9-20)11-16(18(24)25)14-7-10-27-12-14/h13-16H,1-12H2,(H,21,26)(H,22,23)(H,24,25)
InChIKeyHBKFQXZWRVNCIM-UHFFFAOYSA-N
MW381.47 g/mol
LogP2.43
Rot. Bonds7

About 4-[[1-[2-carboxy-2-(oxolan-3-yl)ethyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid

4-[[1-[2-carboxy-2-(oxolan-3-yl)ethyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 18645994) has the molecular formula C20H31NO6 and a molecular weight of 381.47 g/mol. Its IUPAC name is 4-[[1-[2-carboxy-2-(oxolan-3-yl)ethyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[2-carboxy-2-(oxolan-3-yl)ethyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID18645994
Molecular FormulaC20H31NO6
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC Name4-[[1-[2-carboxy-2-(oxolan-3-yl)ethyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)C2(CC(C(=O)O)C3CCOC3)CCCC2)CC1
InChIInChI=1S/C20H31NO6/c22-17(23)13-3-5-15(6-4-13)21-19(26)20(8-1-2-9-20)11-16(18(24)25)14-7-10-27-12-14/h13-16H,1-12H2,(H,21,26)(H,22,23)(H,24,25)
InChIKeyHBKFQXZWRVNCIM-UHFFFAOYSA-N
XLogP2.43
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-carboxy-2-(oxolan-3-yl)ethyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-[2-carboxy-2-(oxolan-3-yl)ethyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid (CID 18645994) is 4-[[1-[2-carboxy-2-(oxolan-3-yl)ethyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[2-carboxy-2-(oxolan-3-yl)ethyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-[2-carboxy-2-(oxolan-3-yl)ethyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)C2(CC(C(=O)O)C3CCOC3)CCCC2)CC1.
What is the InChIKey of 4-[[1-[2-carboxy-2-(oxolan-3-yl)ethyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is HBKFQXZWRVNCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO6/c22-17(23)13-3-5-15(6-4-13)21-19(26)20(8-1-2-9-20)11-16(18(24)25)14-7-10-27-12-14/h13-16H,1-12H2,(H,21,26)(H,22,23)(H,24,25).
What are the key properties of 4-[[1-[2-carboxy-2-(oxolan-3-yl)ethyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[1-[2-carboxy-2-(oxolan-3-yl)ethyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 381.47 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-carboxy-2-(oxolan-3-yl)ethyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18645994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).