tert-butyl (2S,4R)-4-fluoro-2-[(5-fluoro-2-tributylstannyl-4-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate

C28H47F2N3O3Sn — CID 131749613

IUPACtert-butyl (2S,4R)-4-fluoro-2-[(5-fluoro-2-tributylstannyl-4-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)c(F)cn1
InChIInChI=1S/C16H20F2N3O3.3C4H9.Sn/c1-16(2,3)24-15(23)21-9-11(17)6-13(21)14(22)20-7-10-4-5-19-8-12(10)18;3*1-3-4-2;/h4,8,11,13H,6-7,9H2,1-3H3,(H,20,22);3*1,3-4H2,2H3;/t11-,13+;;;;/m1..../s1
InChIKeyOMXQTSUXLTXRNO-CJCXMGDZSA-N
MW630.41 g/mol
LogP6.24
Rot. Bonds13

About tert-butyl (2S,4R)-4-fluoro-2-[(5-fluoro-2-tributylstannyl-4-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-fluoro-2-[(5-fluoro-2-tributylstannyl-4-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 131749613) has the molecular formula C28H47F2N3O3Sn and a molecular weight of 630.41 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[(5-fluoro-2-tributylstannyl-4-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[(5-fluoro-2-tributylstannyl-4-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID131749613
Molecular FormulaC28H47F2N3O3Sn
Molecular Weight630.41 g/mol
Exact Mass631.26
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[(5-fluoro-2-tributylstannyl-4-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)c(F)cn1
InChIInChI=1S/C16H20F2N3O3.3C4H9.Sn/c1-16(2,3)24-15(23)21-9-11(17)6-13(21)14(22)20-7-10-4-5-19-8-12(10)18;3*1-3-4-2;/h4,8,11,13H,6-7,9H2,1-3H3,(H,20,22);3*1,3-4H2,2H3;/t11-,13+;;;;/m1..../s1
InChIKeyOMXQTSUXLTXRNO-CJCXMGDZSA-N
XLogP6.24
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.41
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 122439716
tert-butyl (2S,4R)-2-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118019875
tert-butyl (2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118019814
tert-butyl (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118019869
tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-4-fluoropyrrolidine-1-carboxylate
CID 118322540
tert-butyl (2S,4S)-4-fluoro-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate
CID 90181745
tert-butyl (2S,4R)-2-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 90019724
tert-butyl (2R,4S)-4-fluoro-2-(3-pyridin-3-ylprop-2-enylcarbamoyl)pyrrolidine-1-carboxylate
CID 126799893
tert-butyl (2S,3R,5S)-3-fluoro-5-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 122534128
tert-butyl (2S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 139563945
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[(5-fluoro-2-tributylstannyl-4-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[(5-fluoro-2-tributylstannyl-4-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate (CID 131749613) is tert-butyl (2S,4R)-4-fluoro-2-[(5-fluoro-2-tributylstannyl-4-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[(5-fluoro-2-tributylstannyl-4-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[(5-fluoro-2-tributylstannyl-4-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate is CCCC[Sn](CCCC)(CCCC)c1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)c(F)cn1.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[(5-fluoro-2-tributylstannyl-4-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is OMXQTSUXLTXRNO-CJCXMGDZSA-N. The full InChI is InChI=1S/C16H20F2N3O3.3C4H9.Sn/c1-16(2,3)24-15(23)21-9-11(17)6-13(21)14(22)20-7-10-4-5-19-8-12(10)18;3*1-3-4-2;/h4,8,11,13H,6-7,9H2,1-3H3,(H,20,22);3*1,3-4H2,2H3;/t11-,13+;;;;/m1..../s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[(5-fluoro-2-tributylstannyl-4-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-[(5-fluoro-2-tributylstannyl-4-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 630.41 g/mol, XLogP of 6.24, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-[(5-fluoro-2-tributylstannyl-4-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 131749613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).