1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid

C14H20N2O3 — CID 114181900

IUPAC1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCC1)NCc1cc[nH]c1
InChIInChI=1S/C14H20N2O3/c17-12(16-10-11-4-7-15-9-11)8-14(13(18)19)5-2-1-3-6-14/h4,7,9,15H,1-3,5-6,8,10H2,(H,16,17)(H,18,19)
InChIKeyAXESDYRRNIQYKQ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.06
Rot. Bonds5

About 1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid

1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid (PubChem CID 114181900) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid
PubChem CID114181900
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCC1)NCc1cc[nH]c1
InChIInChI=1S/C14H20N2O3/c17-12(16-10-11-4-7-15-9-11)8-14(13(18)19)5-2-1-3-6-14/h4,7,9,15H,1-3,5-6,8,10H2,(H,16,17)(H,18,19)
InChIKeyAXESDYRRNIQYKQ-UHFFFAOYSA-N
XLogP2.06
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid (CID 114181900) is 1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid is O=C(CC1(C(=O)O)CCCCC1)NCc1cc[nH]c1.
What is the InChIKey of 1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is AXESDYRRNIQYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c17-12(16-10-11-4-7-15-9-11)8-14(13(18)19)5-2-1-3-6-14/h4,7,9,15H,1-3,5-6,8,10H2,(H,16,17)(H,18,19).
What are the key properties of 1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid?
1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114181900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).