4-(1H-pyrrol-3-ylmethylamino)cyclohexane-1-carboxylic acid

C12H18N2O2 — CID 115149093

IUPAC4-(1H-pyrrol-3-ylmethylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cc[nH]c2)CC1
InChIInChI=1S/C12H18N2O2/c15-12(16)10-1-3-11(4-2-10)14-8-9-5-6-13-7-9/h5-7,10-11,13-14H,1-4,8H2,(H,15,16)
InChIKeyDFZZMCIVOFPBCL-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.75
Rot. Bonds4

About 4-(1H-pyrrol-3-ylmethylamino)cyclohexane-1-carboxylic acid

4-(1H-pyrrol-3-ylmethylamino)cyclohexane-1-carboxylic acid (PubChem CID 115149093) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-(1H-pyrrol-3-ylmethylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(1H-pyrrol-3-ylmethylamino)cyclohexane-1-carboxylic acid
PubChem CID115149093
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name4-(1H-pyrrol-3-ylmethylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cc[nH]c2)CC1
InChIInChI=1S/C12H18N2O2/c15-12(16)10-1-3-11(4-2-10)14-8-9-5-6-13-7-9/h5-7,10-11,13-14H,1-4,8H2,(H,15,16)
InChIKeyDFZZMCIVOFPBCL-UHFFFAOYSA-N
XLogP1.75
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(1H-pyrrol-3-yl)ethylamino]cyclohexane-1-carboxylic acid
CID 115149129
N-(1H-pyrrol-3-ylmethyl)cyclobutanamine
CID 66409637
2-(cyclopropylamino)-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 106384770
4-[(4-cyclopropylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 79977776
4-[(4-iodophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 65478258
4-[(4-cyclopentylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 122039059
3-(1H-pyrrol-3-ylmethylamino)cyclobutan-1-ol
CID 66408120
N-(1H-pyrrol-3-ylmethyl)cyclopent-3-en-1-amine
CID 115696355
1-[3-(1H-pyrrol-3-yl)propyl]piperidine-4-carboxylic acid
CID 82476458
2-(cyclopentylamino)-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 106384695
4-(1H-pyrrol-3-yl)cyclohexane-1-carboxylic acid
CID 116962969
1-methyl-N-(1H-pyrrol-3-ylmethyl)azetidin-3-amine
CID 131043183

Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrrol-3-ylmethylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(1H-pyrrol-3-ylmethylamino)cyclohexane-1-carboxylic acid (CID 115149093) is 4-(1H-pyrrol-3-ylmethylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(1H-pyrrol-3-ylmethylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(1H-pyrrol-3-ylmethylamino)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCc2cc[nH]c2)CC1.
What is the InChIKey of 4-(1H-pyrrol-3-ylmethylamino)cyclohexane-1-carboxylic acid?
The InChIKey is DFZZMCIVOFPBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c15-12(16)10-1-3-11(4-2-10)14-8-9-5-6-13-7-9/h5-7,10-11,13-14H,1-4,8H2,(H,15,16).
What are the key properties of 4-(1H-pyrrol-3-ylmethylamino)cyclohexane-1-carboxylic acid?
4-(1H-pyrrol-3-ylmethylamino)cyclohexane-1-carboxylic acid has a molecular weight of 222.29 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrrol-3-ylmethylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115149093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).