cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate;pyrimidin-1-ium-2-amine

C13H17N3O6 — CID 139175140

IUPACcis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate;pyrimidin-1-ium-2-amine
SMILESNc1nccc[nH+]1.O=C([O-])C1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1
InChIInChI=1S/C9H12O6.C4H5N3/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;5-4-6-2-1-3-7-4/h4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15);1-3H,(H2,5,6,7)
InChIKeyGEBRBPPHSXWNGX-UHFFFAOYSA-N
MW311.29 g/mol
LogP-1.58
Rot. Bonds3

About cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate;pyrimidin-1-ium-2-amine

cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate;pyrimidin-1-ium-2-amine (PubChem CID 139175140) has the molecular formula C13H17N3O6 and a molecular weight of 311.29 g/mol. Its IUPAC name is cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate;pyrimidin-1-ium-2-amine.

Molecular Properties

Compound Namecis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate;pyrimidin-1-ium-2-amine
PubChem CID139175140
Molecular FormulaC13H17N3O6
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Namecis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate;pyrimidin-1-ium-2-amine
SMILESNc1nccc[nH+]1.O=C([O-])C1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1
InChIInChI=1S/C9H12O6.C4H5N3/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;5-4-6-2-1-3-7-4/h4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15);1-3H,(H2,5,6,7)
InChIKeyGEBRBPPHSXWNGX-UHFFFAOYSA-N
XLogP-1.58
TPSA167.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate;pyrimidin-1-ium-2-amine?
The IUPAC name of cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate;pyrimidin-1-ium-2-amine (CID 139175140) is cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate;pyrimidin-1-ium-2-amine.
What is the SMILES notation for cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate;pyrimidin-1-ium-2-amine?
The canonical SMILES for cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate;pyrimidin-1-ium-2-amine is Nc1nccc[nH+]1.O=C([O-])C1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate;pyrimidin-1-ium-2-amine?
The InChIKey is GEBRBPPHSXWNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6.C4H5N3/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;5-4-6-2-1-3-7-4/h4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15);1-3H,(H2,5,6,7).
What are the key properties of cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate;pyrimidin-1-ium-2-amine?
cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate;pyrimidin-1-ium-2-amine has a molecular weight of 311.29 g/mol, XLogP of -1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate;pyrimidin-1-ium-2-amine is sourced from PubChem (CID 139175140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).