trans-(1R,2R)-2-methyl-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylic acid

C18H30N2O4 — CID 129467699

IUPACtrans-(1R,2R)-2-methyl-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)C(=O)N1CCC(C(=O)N[C@]2(C)CCCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C18H30N2O4/c1-12(2)16(22)20-10-7-13(8-11-20)15(21)19-18(3)9-5-4-6-14(18)17(23)24/h12-14H,4-11H2,1-3H3,(H,19,21)(H,23,24)/t14-,18+/m0/s1
InChIKeyGAMRNINSPYLOIV-KBXCAEBGSA-N
MW338.45 g/mol
LogP2.03
Rot. Bonds4

About trans-(1R,2R)-2-methyl-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-methyl-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 129467699) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is trans-(1R,2R)-2-methyl-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-methyl-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID129467699
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Nametrans-(1R,2R)-2-methyl-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)C(=O)N1CCC(C(=O)N[C@]2(C)CCCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C18H30N2O4/c1-12(2)16(22)20-10-7-13(8-11-20)15(21)19-18(3)9-5-4-6-14(18)17(23)24/h12-14H,4-11H2,1-3H3,(H,19,21)(H,23,24)/t14-,18+/m0/s1
InChIKeyGAMRNINSPYLOIV-KBXCAEBGSA-N
XLogP2.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-methyl-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-methyl-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 129467699) is trans-(1R,2R)-2-methyl-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-methyl-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-methyl-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylic acid is CC(C)C(=O)N1CCC(C(=O)N[C@]2(C)CCCC[C@H]2C(=O)O)CC1.
What is the InChIKey of trans-(1R,2R)-2-methyl-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is GAMRNINSPYLOIV-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-12(2)16(22)20-10-7-13(8-11-20)15(21)19-18(3)9-5-4-6-14(18)17(23)24/h12-14H,4-11H2,1-3H3,(H,19,21)(H,23,24)/t14-,18+/m0/s1.
What are the key properties of trans-(1R,2R)-2-methyl-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-methyl-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 338.45 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-methyl-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 129467699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).