tert-butyl (3S,4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethylpyrrolidine-3-carboxylate

C18H32FNO2 — CID 141177641

IUPACtert-butyl (3S,4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethylpyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1[C@H](CC2(F)CCCCC2)CNC1(C)C
InChIInChI=1S/C18H32FNO2/c1-16(2,3)22-15(21)14-13(12-20-17(14,4)5)11-18(19)9-7-6-8-10-18/h13-14,20H,6-12H2,1-5H3/t13-,14-/m1/s1
InChIKeyLCONLZZLVBBDQM-ZIAGYGMSSA-N
MW313.46 g/mol
LogP4.00
Rot. Bonds3

About tert-butyl (3S,4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethylpyrrolidine-3-carboxylate

tert-butyl (3S,4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethylpyrrolidine-3-carboxylate (PubChem CID 141177641) has the molecular formula C18H32FNO2 and a molecular weight of 313.46 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethylpyrrolidine-3-carboxylate
PubChem CID141177641
Molecular FormulaC18H32FNO2
Molecular Weight313.46 g/mol
Exact Mass313.24
IUPAC Nametert-butyl (3S,4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethylpyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1[C@H](CC2(F)CCCCC2)CNC1(C)C
InChIInChI=1S/C18H32FNO2/c1-16(2,3)22-15(21)14-13(12-20-17(14,4)5)11-18(19)9-7-6-8-10-18/h13-14,20H,6-12H2,1-5H3/t13-,14-/m1/s1
InChIKeyLCONLZZLVBBDQM-ZIAGYGMSSA-N
XLogP4.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-4-[(2R)-2-hydroxybutyl]-2,2-dimethylpyrrolidine-3-carboxylate
CID 141253251
tert-butyl (3S)-4-[3-(4-chlorophenyl)-3-methoxypropyl]-2,2-dimethylpyrrolidine-3-carboxylate
CID 141253256
tert-butyl N-[(3-amino-1-fluorocyclohexyl)methyl]carbamate
CID 130067864
tert-butyl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23073800
tert-butyl (2R)-3,3-dimethylaziridine-2-carboxylate
CID 124671307
2-O-tert-butyl 1-O-methyl 3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 13041622
tert-butyl 2,2-dimethyl-1,3-thiazolidine-5-carboxylate
CID 174516766
tert-butyl N-(2,2-difluorocyclohexyl)carbamate
CID 70317429
tert-butyl N-(2,2-difluorocyclopentyl)carbamate
CID 66792233
tert-butyl spiro[4.5]decane-4-carboxylate
CID 66658048
tert-butyl 1-oxaspiro[2.5]octane-2-carboxylate
CID 24973135
tert-butyl N-spiro[2.5]octan-2-ylcarbamate
CID 86276839

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethylpyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethylpyrrolidine-3-carboxylate (CID 141177641) is tert-butyl (3S,4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethylpyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethylpyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethylpyrrolidine-3-carboxylate is CC(C)(C)OC(=O)[C@H]1[C@H](CC2(F)CCCCC2)CNC1(C)C.
What is the InChIKey of tert-butyl (3S,4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethylpyrrolidine-3-carboxylate?
The InChIKey is LCONLZZLVBBDQM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H32FNO2/c1-16(2,3)22-15(21)14-13(12-20-17(14,4)5)11-18(19)9-7-6-8-10-18/h13-14,20H,6-12H2,1-5H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (3S,4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethylpyrrolidine-3-carboxylate?
tert-butyl (3S,4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethylpyrrolidine-3-carboxylate has a molecular weight of 313.46 g/mol, XLogP of 4.00, 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)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 141177641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).