(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid

C13H19F3N2O5 — CID 167720787

IUPAC(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@H](NC(=O)C(F)(F)F)C1
InChIInChI=1S/C13H19F3N2O5/c1-12(2,3)23-11(22)18-5-4-7(9(19)20)8(6-18)17-10(21)13(14,15)16/h7-8H,4-6H2,1-3H3,(H,17,21)(H,19,20)/t7-,8+/m0/s1
InChIKeyIIMHQKQRPWGBDF-JGVFFNPUSA-N
MW340.30 g/mol
LogP1.38
Rot. Bonds2

About (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid

(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid (PubChem CID 167720787) has the molecular formula C13H19F3N2O5 and a molecular weight of 340.30 g/mol. Its IUPAC name is (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid
PubChem CID167720787
Molecular FormulaC13H19F3N2O5
Molecular Weight340.30 g/mol
Exact Mass340.12
IUPAC Name(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@H](NC(=O)C(F)(F)F)C1
InChIInChI=1S/C13H19F3N2O5/c1-12(2,3)23-11(22)18-5-4-7(9(19)20)8(6-18)17-10(21)13(14,15)16/h7-8H,4-6H2,1-3H3,(H,17,21)(H,19,20)/t7-,8+/m0/s1
InChIKeyIIMHQKQRPWGBDF-JGVFFNPUSA-N
XLogP1.38
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid (CID 167720787) is (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@H](NC(=O)C(F)(F)F)C1.
What is the InChIKey of (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid?
The InChIKey is IIMHQKQRPWGBDF-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H19F3N2O5/c1-12(2,3)23-11(22)18-5-4-7(9(19)20)8(6-18)17-10(21)13(14,15)16/h7-8H,4-6H2,1-3H3,(H,17,21)(H,19,20)/t7-,8+/m0/s1.
What are the key properties of (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid?
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid has a molecular weight of 340.30 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid is sourced from PubChem (CID 167720787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).