methyl 3-fluoro-1-[(2S,4S)-2-methylpiperidine-4-carbonyl]pyrrolidine-3-carboxylate

C13H21FN2O3 — CID 120638068

IUPACmethyl 3-fluoro-1-[(2S,4S)-2-methylpiperidine-4-carbonyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(F)CCN(C(=O)[C@H]2CCN[C@@H](C)C2)C1
InChIInChI=1S/C13H21FN2O3/c1-9-7-10(3-5-15-9)11(17)16-6-4-13(14,8-16)12(18)19-2/h9-10,15H,3-8H2,1-2H3/t9-,10-,13?/m0/s1
InChIKeyHTFLUQYRLIQDFY-UCBNGSGESA-N
MW272.32 g/mol
LogP0.49
Rot. Bonds2

About methyl 3-fluoro-1-[(2S,4S)-2-methylpiperidine-4-carbonyl]pyrrolidine-3-carboxylate

methyl 3-fluoro-1-[(2S,4S)-2-methylpiperidine-4-carbonyl]pyrrolidine-3-carboxylate (PubChem CID 120638068) has the molecular formula C13H21FN2O3 and a molecular weight of 272.32 g/mol. Its IUPAC name is methyl 3-fluoro-1-[(2S,4S)-2-methylpiperidine-4-carbonyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-1-[(2S,4S)-2-methylpiperidine-4-carbonyl]pyrrolidine-3-carboxylate
PubChem CID120638068
Molecular FormulaC13H21FN2O3
Molecular Weight272.32 g/mol
Exact Mass272.15
IUPAC Namemethyl 3-fluoro-1-[(2S,4S)-2-methylpiperidine-4-carbonyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(F)CCN(C(=O)[C@H]2CCN[C@@H](C)C2)C1
InChIInChI=1S/C13H21FN2O3/c1-9-7-10(3-5-15-9)11(17)16-6-4-13(14,8-16)12(18)19-2/h9-10,15H,3-8H2,1-2H3/t9-,10-,13?/m0/s1
InChIKeyHTFLUQYRLIQDFY-UCBNGSGESA-N
XLogP0.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-1-[(2S,4S)-2-methylpiperidine-4-carbonyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 3-fluoro-1-[(2S,4S)-2-methylpiperidine-4-carbonyl]pyrrolidine-3-carboxylate (CID 120638068) is methyl 3-fluoro-1-[(2S,4S)-2-methylpiperidine-4-carbonyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 3-fluoro-1-[(2S,4S)-2-methylpiperidine-4-carbonyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 3-fluoro-1-[(2S,4S)-2-methylpiperidine-4-carbonyl]pyrrolidine-3-carboxylate is COC(=O)C1(F)CCN(C(=O)[C@H]2CCN[C@@H](C)C2)C1.
What is the InChIKey of methyl 3-fluoro-1-[(2S,4S)-2-methylpiperidine-4-carbonyl]pyrrolidine-3-carboxylate?
The InChIKey is HTFLUQYRLIQDFY-UCBNGSGESA-N. The full InChI is InChI=1S/C13H21FN2O3/c1-9-7-10(3-5-15-9)11(17)16-6-4-13(14,8-16)12(18)19-2/h9-10,15H,3-8H2,1-2H3/t9-,10-,13?/m0/s1.
What are the key properties of methyl 3-fluoro-1-[(2S,4S)-2-methylpiperidine-4-carbonyl]pyrrolidine-3-carboxylate?
methyl 3-fluoro-1-[(2S,4S)-2-methylpiperidine-4-carbonyl]pyrrolidine-3-carboxylate has a molecular weight of 272.32 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-1-[(2S,4S)-2-methylpiperidine-4-carbonyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 120638068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).