ethyl (3R,4R)-3-methoxypiperidine-4-carboxylate;methane;2,2,2-trifluoroacetic acid

C12H22F3NO5 — CID 158848693

IUPACethyl (3R,4R)-3-methoxypiperidine-4-carboxylate;methane;2,2,2-trifluoroacetic acid
SMILESC.CCOC(=O)[C@@H]1CCNC[C@@H]1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C9H17NO3.C2HF3O2.CH4/c1-3-13-9(11)7-4-5-10-6-8(7)12-2;3-2(4,5)1(6)7;/h7-8,10H,3-6H2,1-2H3;(H,6,7);1H4/t7-,8+;;/m1../s1
InChIKeyAMCNSMZVYWMAAI-YUZCMTBUSA-N
MW317.30 g/mol
LogP1.44
Rot. Bonds3

About ethyl (3R,4R)-3-methoxypiperidine-4-carboxylate;methane;2,2,2-trifluoroacetic acid

ethyl (3R,4R)-3-methoxypiperidine-4-carboxylate;methane;2,2,2-trifluoroacetic acid (PubChem CID 158848693) has the molecular formula C12H22F3NO5 and a molecular weight of 317.30 g/mol. Its IUPAC name is ethyl (3R,4R)-3-methoxypiperidine-4-carboxylate;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl (3R,4R)-3-methoxypiperidine-4-carboxylate;methane;2,2,2-trifluoroacetic acid
PubChem CID158848693
Molecular FormulaC12H22F3NO5
Molecular Weight317.30 g/mol
Exact Mass317.15
IUPAC Nameethyl (3R,4R)-3-methoxypiperidine-4-carboxylate;methane;2,2,2-trifluoroacetic acid
SMILESC.CCOC(=O)[C@@H]1CCNC[C@@H]1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C9H17NO3.C2HF3O2.CH4/c1-3-13-9(11)7-4-5-10-6-8(7)12-2;3-2(4,5)1(6)7;/h7-8,10H,3-6H2,1-2H3;(H,6,7);1H4/t7-,8+;;/m1../s1
InChIKeyAMCNSMZVYWMAAI-YUZCMTBUSA-N
XLogP1.44
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (3R,4R)-3-methoxypiperidine-4-carboxylate;methane;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-3-methoxypiperidine-4-carboxylate;methane;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl (3R,4R)-3-methoxypiperidine-4-carboxylate;methane;2,2,2-trifluoroacetic acid (CID 158848693) is ethyl (3R,4R)-3-methoxypiperidine-4-carboxylate;methane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl (3R,4R)-3-methoxypiperidine-4-carboxylate;methane;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl (3R,4R)-3-methoxypiperidine-4-carboxylate;methane;2,2,2-trifluoroacetic acid is C.CCOC(=O)[C@@H]1CCNC[C@@H]1OC.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (3R,4R)-3-methoxypiperidine-4-carboxylate;methane;2,2,2-trifluoroacetic acid?
The InChIKey is AMCNSMZVYWMAAI-YUZCMTBUSA-N. The full InChI is InChI=1S/C9H17NO3.C2HF3O2.CH4/c1-3-13-9(11)7-4-5-10-6-8(7)12-2;3-2(4,5)1(6)7;/h7-8,10H,3-6H2,1-2H3;(H,6,7);1H4/t7-,8+;;/m1../s1.
What are the key properties of ethyl (3R,4R)-3-methoxypiperidine-4-carboxylate;methane;2,2,2-trifluoroacetic acid?
ethyl (3R,4R)-3-methoxypiperidine-4-carboxylate;methane;2,2,2-trifluoroacetic acid has a molecular weight of 317.30 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-3-methoxypiperidine-4-carboxylate;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158848693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).