methyl (3S,4R)-3-fluoropiperidine-4-carboxylate

C7H12FNO2 — CID 97289441

IUPACmethyl (3S,4R)-3-fluoropiperidine-4-carboxylate
SMILESCOC(=O)[C@H]1CCNC[C@H]1F
InChIInChI=1S/C7H12FNO2/c1-11-7(10)5-2-3-9-4-6(5)8/h5-6,9H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyCITOGGQERKZEIB-NTSWFWBYSA-N
MW161.18 g/mol
LogP0.11
Rot. Bonds1

About methyl (3S,4R)-3-fluoropiperidine-4-carboxylate

methyl (3S,4R)-3-fluoropiperidine-4-carboxylate (PubChem CID 97289441) has the molecular formula C7H12FNO2 and a molecular weight of 161.18 g/mol. Its IUPAC name is methyl (3S,4R)-3-fluoropiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-3-fluoropiperidine-4-carboxylate
PubChem CID97289441
Molecular FormulaC7H12FNO2
Molecular Weight161.18 g/mol
Exact Mass161.09
IUPAC Namemethyl (3S,4R)-3-fluoropiperidine-4-carboxylate
SMILESCOC(=O)[C@H]1CCNC[C@H]1F
InChIInChI=1S/C7H12FNO2/c1-11-7(10)5-2-3-9-4-6(5)8/h5-6,9H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyCITOGGQERKZEIB-NTSWFWBYSA-N
XLogP0.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-fluoropiperidine-4-carboxylate
CID 72698267
methyl 3-fluoropiperidine-4-carboxylate;hydrochloride
CID 84720949
methyl 4-methylpiperidine-3-carboxylate
CID 45043143
ethane;methyl 3-(methylamino)piperidine-4-carboxylate
CID 91482609
methyl (3S,4R)-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 154810489
methyl pyrrolidine-3-carboxylate
CID 4114360
methyl N-[(3R,4S)-3-fluoropiperidin-4-yl]carbamate
CID 131732391
3-O-methyl 4-O-prop-2-enyl (3R,4R)-piperidine-3,4-dicarboxylate
CID 66953049
methyl 2,3-difluorocyclopentane-1-carboxylate
CID 19077661
(3R)-3-fluoro-4-methoxypiperidine
CID 175540889
methyl 2,3-difluorocyclobutane-1-carboxylate
CID 175603308
methyl piperidine-4-carboxylate;hydrochloride
CID 18783829

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-3-fluoropiperidine-4-carboxylate?
The IUPAC name of methyl (3S,4R)-3-fluoropiperidine-4-carboxylate (CID 97289441) is methyl (3S,4R)-3-fluoropiperidine-4-carboxylate.
What is the SMILES notation for methyl (3S,4R)-3-fluoropiperidine-4-carboxylate?
The canonical SMILES for methyl (3S,4R)-3-fluoropiperidine-4-carboxylate is COC(=O)[C@H]1CCNC[C@H]1F.
What is the InChIKey of methyl (3S,4R)-3-fluoropiperidine-4-carboxylate?
The InChIKey is CITOGGQERKZEIB-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H12FNO2/c1-11-7(10)5-2-3-9-4-6(5)8/h5-6,9H,2-4H2,1H3/t5-,6+/m0/s1.
What are the key properties of methyl (3S,4R)-3-fluoropiperidine-4-carboxylate?
methyl (3S,4R)-3-fluoropiperidine-4-carboxylate has a molecular weight of 161.18 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-3-fluoropiperidine-4-carboxylate is sourced from PubChem (CID 97289441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).