ethyl (3S,4S)-4-cyano-3-fluoropiperidine-1-carboxylate

C9H13FN2O2 — CID 105452685

IUPACethyl (3S,4S)-4-cyano-3-fluoropiperidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@@H](C#N)[C@H](F)C1
InChIInChI=1S/C9H13FN2O2/c1-2-14-9(13)12-4-3-7(5-11)8(10)6-12/h7-8H,2-4,6H2,1H3/t7-,8+/m0/s1
InChIKeyDNNORQCNOONTNO-JGVFFNPUSA-N
MW200.21 g/mol
LogP1.33
Rot. Bonds1

About ethyl (3S,4S)-4-cyano-3-fluoropiperidine-1-carboxylate

ethyl (3S,4S)-4-cyano-3-fluoropiperidine-1-carboxylate (PubChem CID 105452685) has the molecular formula C9H13FN2O2 and a molecular weight of 200.21 g/mol. Its IUPAC name is ethyl (3S,4S)-4-cyano-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-cyano-3-fluoropiperidine-1-carboxylate
PubChem CID105452685
Molecular FormulaC9H13FN2O2
Molecular Weight200.21 g/mol
Exact Mass200.10
IUPAC Nameethyl (3S,4S)-4-cyano-3-fluoropiperidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@@H](C#N)[C@H](F)C1
InChIInChI=1S/C9H13FN2O2/c1-2-14-9(13)12-4-3-7(5-11)8(10)6-12/h7-8H,2-4,6H2,1H3/t7-,8+/m0/s1
InChIKeyDNNORQCNOONTNO-JGVFFNPUSA-N
XLogP1.33
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
CID 164981371
ethane;ethyl 3-hydroxypyrrolidine-1-carboxylate
CID 162757554
ethyl 3-fluoro-4-[(hydrazinecarbonylamino)methyl]piperidine-1-carboxylate
CID 58902813
3,3-dimethylbutyl 4-cyano-3-methylpiperidine-1-carboxylate
CID 167115899
ethyl (3R)-3-(cyanomethyl)piperidine-1-carboxylate
CID 135397207
[1-(cyanomethyl)cyclopropyl]methyl 4-cyano-3-methylpiperidine-1-carboxylate
CID 167115889
ethane;ethyl 3-(dimethylamino)pyrrolidine-1-carboxylate
CID 162757671
2,2-difluoropropyl 3-cyano-4-propan-2-ylpiperidine-1-carboxylate
CID 164967916
ethyl (3S,4R)-3-(aminomethyl)-4-hydroxypiperidine-1-carboxylate
CID 59145083
ethyl 3-aminopiperidine-1-carboxylate
CID 10103615
tert-butyl 4-cyano-3-hydroxypiperidine-1-carboxylate
CID 54013516
ethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 59403066

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-cyano-3-fluoropiperidine-1-carboxylate?
The IUPAC name of ethyl (3S,4S)-4-cyano-3-fluoropiperidine-1-carboxylate (CID 105452685) is ethyl (3S,4S)-4-cyano-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-4-cyano-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for ethyl (3S,4S)-4-cyano-3-fluoropiperidine-1-carboxylate is CCOC(=O)N1CC[C@@H](C#N)[C@H](F)C1.
What is the InChIKey of ethyl (3S,4S)-4-cyano-3-fluoropiperidine-1-carboxylate?
The InChIKey is DNNORQCNOONTNO-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H13FN2O2/c1-2-14-9(13)12-4-3-7(5-11)8(10)6-12/h7-8H,2-4,6H2,1H3/t7-,8+/m0/s1.
What are the key properties of ethyl (3S,4S)-4-cyano-3-fluoropiperidine-1-carboxylate?
ethyl (3S,4S)-4-cyano-3-fluoropiperidine-1-carboxylate has a molecular weight of 200.21 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-cyano-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 105452685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).