3-aminocyclohexane-1,1-dicarboxylic acid

C8H13NO4 — CID 139939403

IUPAC3-aminocyclohexane-1,1-dicarboxylic acid
SMILESNC1CCCC(C(=O)O)(C(=O)O)C1
InChIInChI=1S/C8H13NO4/c9-5-2-1-3-8(4-5,6(10)11)7(12)13/h5H,1-4,9H2,(H,10,11)(H,12,13)
InChIKeyISWZIQHMMDXWDS-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.04
Rot. Bonds2

About 3-aminocyclohexane-1,1-dicarboxylic acid

3-aminocyclohexane-1,1-dicarboxylic acid (PubChem CID 139939403) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 3-aminocyclohexane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name3-aminocyclohexane-1,1-dicarboxylic acid
PubChem CID139939403
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name3-aminocyclohexane-1,1-dicarboxylic acid
SMILESNC1CCCC(C(=O)O)(C(=O)O)C1
InChIInChI=1S/C8H13NO4/c9-5-2-1-3-8(4-5,6(10)11)7(12)13/h5H,1-4,9H2,(H,10,11)(H,12,13)
InChIKeyISWZIQHMMDXWDS-UHFFFAOYSA-N
XLogP0.04
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-aminocyclopentane-1,1-dicarboxylic acid
CID 54063246
3-methoxycyclohexane-1,1-dicarboxylic acid
CID 18968479
1-(4-aminopiperidine-1-carbonyl)cyclobutane-1-carboxylic acid
CID 62097142
azane;cyclobutane-1,1-dicarboxylic acid;methane;platinum
CID 161144544
trans-(1R,3S)-3-amino-1-methylcyclopentane-1-carboxylic acid
CID 66932920
3-amino-1-methylcyclopentane-1-carboxylic acid
CID 67230266
cyclohexane-1,1-dicarboxylic acid
CID 70539849
CID 69418768
CID 69418768
cyclopentane-1,1-dicarboxylic acid;dihydrobromide
CID 90449229
cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid
CID 132573281
cyclooctane-1,1-dicarboxylic acid
CID 18521139
(2S)-2-aminocyclopentane-1,1-dicarboxylic acid
CID 67575555

Frequently Asked Questions

What is the IUPAC name of 3-aminocyclohexane-1,1-dicarboxylic acid?
The IUPAC name of 3-aminocyclohexane-1,1-dicarboxylic acid (CID 139939403) is 3-aminocyclohexane-1,1-dicarboxylic acid.
What is the SMILES notation for 3-aminocyclohexane-1,1-dicarboxylic acid?
The canonical SMILES for 3-aminocyclohexane-1,1-dicarboxylic acid is NC1CCCC(C(=O)O)(C(=O)O)C1.
What is the InChIKey of 3-aminocyclohexane-1,1-dicarboxylic acid?
The InChIKey is ISWZIQHMMDXWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c9-5-2-1-3-8(4-5,6(10)11)7(12)13/h5H,1-4,9H2,(H,10,11)(H,12,13).
What are the key properties of 3-aminocyclohexane-1,1-dicarboxylic acid?
3-aminocyclohexane-1,1-dicarboxylic acid has a molecular weight of 187.19 g/mol, XLogP of 0.04, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminocyclohexane-1,1-dicarboxylic acid is sourced from PubChem (CID 139939403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).