tert-butyl (5R)-5-[(R)-(2-fluoro-3-methylphenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate

C19H28FNO3 — CID 155134824

IUPACtert-butyl (5R)-5-[(R)-(2-fluoro-3-methylphenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCc1cccc([C@@H](O)[C@H]2CCC(C)(C)N2C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C19H28FNO3/c1-12-8-7-9-13(15(12)20)16(22)14-10-11-19(5,6)21(14)17(23)24-18(2,3)4/h7-9,14,16,22H,10-11H2,1-6H3/t14-,16-/m1/s1
InChIKeyMKYVBEOCDYCLKZ-GDBMZVCRSA-N
MW337.44 g/mol
LogP4.35
Rot. Bonds2

About tert-butyl (5R)-5-[(R)-(2-fluoro-3-methylphenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl (5R)-5-[(R)-(2-fluoro-3-methylphenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 155134824) has the molecular formula C19H28FNO3 and a molecular weight of 337.44 g/mol. Its IUPAC name is tert-butyl (5R)-5-[(R)-(2-fluoro-3-methylphenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-5-[(R)-(2-fluoro-3-methylphenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID155134824
Molecular FormulaC19H28FNO3
Molecular Weight337.44 g/mol
Exact Mass337.21
IUPAC Nametert-butyl (5R)-5-[(R)-(2-fluoro-3-methylphenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCc1cccc([C@@H](O)[C@H]2CCC(C)(C)N2C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C19H28FNO3/c1-12-8-7-9-13(15(12)20)16(22)14-10-11-19(5,6)21(14)17(23)24-18(2,3)4/h7-9,14,16,22H,10-11H2,1-6H3/t14-,16-/m1/s1
InChIKeyMKYVBEOCDYCLKZ-GDBMZVCRSA-N
XLogP4.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (5R)-5-[(3-amino-2-fluorophenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;pyrrolidin-1-amine
CID 155694898
tert-butyl (4R)-4-[(S)-(2-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate
CID 155694899
tert-butyl (5R)-5-[(R)-hydroxy-[3-(pyrrolidin-1-yldiazenyl)phenyl]methyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 164771704
tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate
CID 162391381
tert-butyl 3-[(2,3-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092921
tert-butyl 5-[(S)-(3-fluorophenyl)-hydroxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate
CID 171782653
tert-butyl (3R)-3-[(R)-(2,3-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 141177835
tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 70949192
tert-butyl 5-carbamoyl-2,2-dimethylpyrrolidine-1-carboxylate
CID 66630657
tert-butyl 2,2-dimethyl-5-(2-methyl-8-oxooctan-4-yl)pyrrolidine-1-carboxylate
CID 176970704
tert-butyl 5-(aminomethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 71112214
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-[(R)-(2-fluoro-3-methylphenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5R)-5-[(R)-(2-fluoro-3-methylphenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 155134824) is tert-butyl (5R)-5-[(R)-(2-fluoro-3-methylphenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-5-[(R)-(2-fluoro-3-methylphenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-5-[(R)-(2-fluoro-3-methylphenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate is Cc1cccc([C@@H](O)[C@H]2CCC(C)(C)N2C(=O)OC(C)(C)C)c1F.
What is the InChIKey of tert-butyl (5R)-5-[(R)-(2-fluoro-3-methylphenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is MKYVBEOCDYCLKZ-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H28FNO3/c1-12-8-7-9-13(15(12)20)16(22)14-10-11-19(5,6)21(14)17(23)24-18(2,3)4/h7-9,14,16,22H,10-11H2,1-6H3/t14-,16-/m1/s1.
What are the key properties of tert-butyl (5R)-5-[(R)-(2-fluoro-3-methylphenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl (5R)-5-[(R)-(2-fluoro-3-methylphenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-[(R)-(2-fluoro-3-methylphenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 155134824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).