tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate

C10H17FN2O2S — CID 88899008

IUPACtert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(N)=S
InChIInChI=1S/C10H17FN2O2S/c1-10(2,3)15-9(14)13-5-6(11)4-7(13)8(12)16/h6-7H,4-5H2,1-3H3,(H2,12,16)/t6-,7-/m0/s1
InChIKeyOFGDUYOUGGQWAV-BQBZGAKWSA-N
MW248.32 g/mol
LogP1.62
Rot. Bonds1

About tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate (PubChem CID 88899008) has the molecular formula C10H17FN2O2S and a molecular weight of 248.32 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate
PubChem CID88899008
Molecular FormulaC10H17FN2O2S
Molecular Weight248.32 g/mol
Exact Mass248.10
IUPAC Nametert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(N)=S
InChIInChI=1S/C10H17FN2O2S/c1-10(2,3)15-9(14)13-5-6(11)4-7(13)8(12)16/h6-7H,4-5H2,1-3H3,(H2,12,16)/t6-,7-/m0/s1
InChIKeyOFGDUYOUGGQWAV-BQBZGAKWSA-N
XLogP1.62
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4S)-4-fluoro-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate
CID 90181745
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
1-O-tert-butyl 2-O-methyl (4R)-4-carbamothioylpyrrolidine-1,2-dicarboxylate
CID 170299525
cyclohexanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53251305
tert-butyl (2S,4S)-4-fluoro-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 129370244
tert-butyl 4-fluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 102537964
tert-butyl (2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate
CID 99825578
tert-butyl (4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 154003917
(2S,5S)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 135393430
tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 86614993

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate (CID 88899008) is tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(N)=S.
What is the InChIKey of tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is OFGDUYOUGGQWAV-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H17FN2O2S/c1-10(2,3)15-9(14)13-5-6(11)4-7(13)8(12)16/h6-7H,4-5H2,1-3H3,(H2,12,16)/t6-,7-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 248.32 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 88899008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).