trans-(1S,2S)-4-[(cyclopropylamino)methyl]cyclohexane-1,2-dicarboxylic acid

C12H19NO4 — CID 68649727

IUPACtrans-(1S,2S)-4-[(cyclopropylamino)methyl]cyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)[C@H]1CCC(CNC2CC2)C[C@@H]1C(=O)O
InChIInChI=1S/C12H19NO4/c14-11(15)9-4-1-7(5-10(9)12(16)17)6-13-8-2-3-8/h7-10,13H,1-6H2,(H,14,15)(H,16,17)/t7?,9-,10-/m0/s1
InChIKeyHJMHNOFRPMUTRF-IVNRZZHDSA-N
MW241.29 g/mol
LogP0.94
Rot. Bonds5

About trans-(1S,2S)-4-[(cyclopropylamino)methyl]cyclohexane-1,2-dicarboxylic acid

trans-(1S,2S)-4-[(cyclopropylamino)methyl]cyclohexane-1,2-dicarboxylic acid (PubChem CID 68649727) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is trans-(1S,2S)-4-[(cyclopropylamino)methyl]cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-4-[(cyclopropylamino)methyl]cyclohexane-1,2-dicarboxylic acid
PubChem CID68649727
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nametrans-(1S,2S)-4-[(cyclopropylamino)methyl]cyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)[C@H]1CCC(CNC2CC2)C[C@@H]1C(=O)O
InChIInChI=1S/C12H19NO4/c14-11(15)9-4-1-7(5-10(9)12(16)17)6-13-8-2-3-8/h7-10,13H,1-6H2,(H,14,15)(H,16,17)/t7?,9-,10-/m0/s1
InChIKeyHJMHNOFRPMUTRF-IVNRZZHDSA-N
XLogP0.94
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-4-[(cyclopropylamino)methyl]cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of trans-(1S,2S)-4-[(cyclopropylamino)methyl]cyclohexane-1,2-dicarboxylic acid (CID 68649727) is trans-(1S,2S)-4-[(cyclopropylamino)methyl]cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for trans-(1S,2S)-4-[(cyclopropylamino)methyl]cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for trans-(1S,2S)-4-[(cyclopropylamino)methyl]cyclohexane-1,2-dicarboxylic acid is O=C(O)[C@H]1CCC(CNC2CC2)C[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-4-[(cyclopropylamino)methyl]cyclohexane-1,2-dicarboxylic acid?
The InChIKey is HJMHNOFRPMUTRF-IVNRZZHDSA-N. The full InChI is InChI=1S/C12H19NO4/c14-11(15)9-4-1-7(5-10(9)12(16)17)6-13-8-2-3-8/h7-10,13H,1-6H2,(H,14,15)(H,16,17)/t7?,9-,10-/m0/s1.
What are the key properties of trans-(1S,2S)-4-[(cyclopropylamino)methyl]cyclohexane-1,2-dicarboxylic acid?
trans-(1S,2S)-4-[(cyclopropylamino)methyl]cyclohexane-1,2-dicarboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-4-[(cyclopropylamino)methyl]cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 68649727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).