1-methoxycarbonyl-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylic acid

C14H21F3N2O4 — CID 66978654

IUPAC1-methoxycarbonyl-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylic acid
SMILESCOC(=O)N1CCC(C(=O)O)CC1CN1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C14H21F3N2O4/c1-23-13(22)19-6-4-9(12(20)21)7-10(19)8-18-5-2-3-11(18)14(15,16)17/h9-11H,2-8H2,1H3,(H,20,21)/t9?,10?,11-/m0/s1
InChIKeyRDRLIVGMTMEBIS-ILDUYXDCSA-N
MW338.33 g/mol
LogP1.94
Rot. Bonds3

About 1-methoxycarbonyl-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylic acid

1-methoxycarbonyl-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 66978654) has the molecular formula C14H21F3N2O4 and a molecular weight of 338.33 g/mol. Its IUPAC name is 1-methoxycarbonyl-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-methoxycarbonyl-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylic acid
PubChem CID66978654
Molecular FormulaC14H21F3N2O4
Molecular Weight338.33 g/mol
Exact Mass338.15
IUPAC Name1-methoxycarbonyl-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylic acid
SMILESCOC(=O)N1CCC(C(=O)O)CC1CN1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C14H21F3N2O4/c1-23-13(22)19-6-4-9(12(20)21)7-10(19)8-18-5-2-3-11(18)14(15,16)17/h9-11H,2-8H2,1H3,(H,20,21)/t9?,10?,11-/m0/s1
InChIKeyRDRLIVGMTMEBIS-ILDUYXDCSA-N
XLogP1.94
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyl-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-methoxycarbonyl-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylic acid (CID 66978654) is 1-methoxycarbonyl-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-methoxycarbonyl-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-methoxycarbonyl-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylic acid is COC(=O)N1CCC(C(=O)O)CC1CN1CCC[C@H]1C(F)(F)F.
What is the InChIKey of 1-methoxycarbonyl-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is RDRLIVGMTMEBIS-ILDUYXDCSA-N. The full InChI is InChI=1S/C14H21F3N2O4/c1-23-13(22)19-6-4-9(12(20)21)7-10(19)8-18-5-2-3-11(18)14(15,16)17/h9-11H,2-8H2,1H3,(H,20,21)/t9?,10?,11-/m0/s1.
What are the key properties of 1-methoxycarbonyl-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylic acid?
1-methoxycarbonyl-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 338.33 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 66978654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).