tert-butyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate

C13H23FN2O2 — CID 66705198

IUPACtert-butyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CNC2CC2)[C@H](F)C1
InChIInChI=1S/C13H23FN2O2/c1-13(2,3)18-12(17)16-7-9(11(14)8-16)6-15-10-4-5-10/h9-11,15H,4-8H2,1-3H3/t9-,11+/m0/s1
InChIKeySYTWWFJTHISJLL-GXSJLCMTSA-N
MW258.34 g/mol
LogP1.94
Rot. Bonds3

About tert-butyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 66705198) has the molecular formula C13H23FN2O2 and a molecular weight of 258.34 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID66705198
Molecular FormulaC13H23FN2O2
Molecular Weight258.34 g/mol
Exact Mass258.17
IUPAC Nametert-butyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CNC2CC2)[C@H](F)C1
InChIInChI=1S/C13H23FN2O2/c1-13(2,3)18-12(17)16-7-9(11(14)8-16)6-15-10-4-5-10/h9-11,15H,4-8H2,1-3H3/t9-,11+/m0/s1
InChIKeySYTWWFJTHISJLL-GXSJLCMTSA-N
XLogP1.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(cyclohexylmethylamino)azetidine-1-carboxylate
CID 63302844
tert-butyl 3-[[(4-propan-2-ylcyclohexyl)amino]methyl]azetidine-1-carboxylate
CID 58394498
benzyl (3R,4R)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate;hydrochloride
CID 140599383
tert-butyl (3R,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 170554641
tert-butyl (3S,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 131734058
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3-(cyclopropylmethylamino)-5-methylpiperidine-1-carboxylate
CID 83996404
tert-butyl 3-[(2-methylcyclopentyl)methylamino]pyrrolidine-1-carboxylate
CID 107416977
tert-butyl (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87322104
tert-butyl (3R)-3-hydroxy-4-(methylaminomethyl)pyrrolidine-1-carboxylate
CID 130204392
tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
CID 96995948

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate (CID 66705198) is tert-butyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](CNC2CC2)[C@H](F)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is SYTWWFJTHISJLL-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H23FN2O2/c1-13(2,3)18-12(17)16-7-9(11(14)8-16)6-15-10-4-5-10/h9-11,15H,4-8H2,1-3H3/t9-,11+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 258.34 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 66705198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).