2-[1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexyl]acetic acid

C15H22N2O3 — CID 106384446

IUPAC2-[1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)NCc2cc[nH]c2)CCCCC1
InChIInChI=1S/C15H22N2O3/c18-13(17-11-12-4-7-16-10-12)8-15(9-14(19)20)5-2-1-3-6-15/h4,7,10,16H,1-3,5-6,8-9,11H2,(H,17,18)(H,19,20)
InChIKeyHYRCJUFTTXMXFR-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.45
Rot. Bonds6

About 2-[1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexyl]acetic acid

2-[1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexyl]acetic acid (PubChem CID 106384446) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexyl]acetic acid
PubChem CID106384446
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)NCc2cc[nH]c2)CCCCC1
InChIInChI=1S/C15H22N2O3/c18-13(17-11-12-4-7-16-10-12)8-15(9-14(19)20)5-2-1-3-6-15/h4,7,10,16H,1-3,5-6,8-9,11H2,(H,17,18)(H,19,20)
InChIKeyHYRCJUFTTXMXFR-UHFFFAOYSA-N
XLogP2.45
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexyl]acetic acid (CID 106384446) is 2-[1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexyl]acetic acid is O=C(O)CC1(CC(=O)NCc2cc[nH]c2)CCCCC1.
What is the InChIKey of 2-[1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexyl]acetic acid?
The InChIKey is HYRCJUFTTXMXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c18-13(17-11-12-4-7-16-10-12)8-15(9-14(19)20)5-2-1-3-6-15/h4,7,10,16H,1-3,5-6,8-9,11H2,(H,17,18)(H,19,20).
What are the key properties of 2-[1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexyl]acetic acid?
2-[1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexyl]acetic acid has a molecular weight of 278.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-oxo-2-(1H-pyrrol-3-ylmethylamino)ethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 106384446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).