tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate

C14H20FN3O2S — CID 71302746

IUPACtert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CSc2ncc(F)cn2)C1
InChIInChI=1S/C14H20FN3O2S/c1-14(2,3)20-13(19)18-5-4-10(8-18)9-21-12-16-6-11(15)7-17-12/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyHNFPDSOQFVNJFG-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.96
Rot. Bonds3

About tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate (PubChem CID 71302746) has the molecular formula C14H20FN3O2S and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
PubChem CID71302746
Molecular FormulaC14H20FN3O2S
Molecular Weight313.40 g/mol
Exact Mass313.13
IUPAC Nametert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CSc2ncc(F)cn2)C1
InChIInChI=1S/C14H20FN3O2S/c1-14(2,3)20-13(19)18-5-4-10(8-18)9-21-12-16-6-11(15)7-17-12/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyHNFPDSOQFVNJFG-UHFFFAOYSA-N
XLogP2.96
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidine-1-carboxylate
CID 118464452
tert-butyl N-[(4aR)-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate
CID 130234866
tert-butyl N-[6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate
CID 134591281
tert-butyl (3S)-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate
CID 139490789
Tert-butyl 3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate
CID 139500245
Tert-butyl 3-fluoro-3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate
CID 147567657
tert-butyl 3-[(E)-[5-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]pyrrolidine-1-carboxylate
CID 153387591
tert-Butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate
CID 158441529
(R)-3-(5-Fluoro-pyrimidin-2-ylsulfanyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 71301719
(S)-3-(5-Fluoro-pyrimidin-2-ylsulfanyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 71301800
2-(5-Fluoro-pyrimidin-2-ylsulfanylmethyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 71302243
2-(5-Fluoro-pyrimidin-2-ylsulfanylmethyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 71302244

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate (CID 71302746) is tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CSc2ncc(F)cn2)C1.
What is the InChIKey of tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is HNFPDSOQFVNJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2S/c1-14(2,3)20-13(19)18-5-4-10(8-18)9-21-12-16-6-11(15)7-17-12/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71302746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).