tert-butyl 5-[(S)-(3-fluorophenyl)-hydroxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate

C25H38FNO4 — CID 171782653

IUPACtert-butyl 5-[(S)-(3-fluorophenyl)-hydroxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate
SMILESCOC1CCC(CC2(C)CCC([C@@H](O)c3cccc(F)c3)N2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H38FNO4/c1-24(2,3)31-23(29)27-21(22(28)18-7-6-8-19(26)15-18)13-14-25(27,4)16-17-9-11-20(30-5)12-10-17/h6-8,15,17,20-22,28H,9-14,16H2,1-5H3/t17?,20?,21?,22-,25?/m0/s1
InChIKeyNHXUYZLIXPRJPB-CZSBHEEISA-N
MW435.58 g/mol
LogP5.61
Rot. Bonds5

About tert-butyl 5-[(S)-(3-fluorophenyl)-hydroxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate

tert-butyl 5-[(S)-(3-fluorophenyl)-hydroxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 171782653) has the molecular formula C25H38FNO4 and a molecular weight of 435.58 g/mol. Its IUPAC name is tert-butyl 5-[(S)-(3-fluorophenyl)-hydroxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(S)-(3-fluorophenyl)-hydroxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate
PubChem CID171782653
Molecular FormulaC25H38FNO4
Molecular Weight435.58 g/mol
Exact Mass435.28
IUPAC Nametert-butyl 5-[(S)-(3-fluorophenyl)-hydroxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate
SMILESCOC1CCC(CC2(C)CCC([C@@H](O)c3cccc(F)c3)N2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H38FNO4/c1-24(2,3)31-23(29)27-21(22(28)18-7-6-8-19(26)15-18)13-14-25(27,4)16-17-9-11-20(30-5)12-10-17/h6-8,15,17,20-22,28H,9-14,16H2,1-5H3/t17?,20?,21?,22-,25?/m0/s1
InChIKeyNHXUYZLIXPRJPB-CZSBHEEISA-N
XLogP5.61
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.58
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate
CID 162391381
(4R)-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylic acid
CID 155127088
tert-butyl (5R)-5-[(R)-(2-fluoro-3-methylphenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 155134824
tert-butyl (5R)-5-[(R)-hydroxy-[3-(pyrrolidin-1-yldiazenyl)phenyl]methyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 164771704
tert-butyl (4R)-4-[(S)-(2-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate
CID 155694899
tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
CID 134282138
tert-butyl 4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771184
tert-butyl 3-[1-(3-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711103
tert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate
CID 114239643
tert-butyl (4S)-4-[(S)-(1,2,3,4,5,6-13C6)cyclohexatrienyl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 169442028
tert-butyl (5R)-5-[(3-amino-2-fluorophenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;pyrrolidin-1-amine
CID 155694898
tert-butyl 1-benzyl-4-[(S)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 170172314

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(S)-(3-fluorophenyl)-hydroxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 5-[(S)-(3-fluorophenyl)-hydroxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate (CID 171782653) is tert-butyl 5-[(S)-(3-fluorophenyl)-hydroxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(S)-(3-fluorophenyl)-hydroxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(S)-(3-fluorophenyl)-hydroxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate is COC1CCC(CC2(C)CCC([C@@H](O)c3cccc(F)c3)N2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 5-[(S)-(3-fluorophenyl)-hydroxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is NHXUYZLIXPRJPB-CZSBHEEISA-N. The full InChI is InChI=1S/C25H38FNO4/c1-24(2,3)31-23(29)27-21(22(28)18-7-6-8-19(26)15-18)13-14-25(27,4)16-17-9-11-20(30-5)12-10-17/h6-8,15,17,20-22,28H,9-14,16H2,1-5H3/t17?,20?,21?,22-,25?/m0/s1.
What are the key properties of tert-butyl 5-[(S)-(3-fluorophenyl)-hydroxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate?
tert-butyl 5-[(S)-(3-fluorophenyl)-hydroxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 435.58 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(S)-(3-fluorophenyl)-hydroxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 171782653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).