tert-butyl (5R)-5-[(3-amino-2-fluorophenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;pyrrolidin-1-amine

C22H37FN4O3 — CID 155694898

IUPACtert-butyl (5R)-5-[(3-amino-2-fluorophenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;pyrrolidin-1-amine
SMILESCC(C)(C)OC(=O)N1[C@@H](C(O)c2cccc(N)c2F)CCC1(C)C.NN1CCCC1
InChIInChI=1S/C18H27FN2O3.C4H10N2/c1-17(2,3)24-16(23)21-13(9-10-18(21,4)5)15(22)11-7-6-8-12(20)14(11)19;5-6-3-1-2-4-6/h6-8,13,15,22H,9-10,20H2,1-5H3;1-5H2/t13-,15?;/m1./s1
InChIKeyYORMGMDNJHLLAE-LKNSGBSQSA-N
MW424.56 g/mol
LogP3.58
Rot. Bonds2

About tert-butyl (5R)-5-[(3-amino-2-fluorophenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;pyrrolidin-1-amine

tert-butyl (5R)-5-[(3-amino-2-fluorophenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;pyrrolidin-1-amine (PubChem CID 155694898) has the molecular formula C22H37FN4O3 and a molecular weight of 424.56 g/mol. Its IUPAC name is tert-butyl (5R)-5-[(3-amino-2-fluorophenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;pyrrolidin-1-amine.

Molecular Properties

Compound Nametert-butyl (5R)-5-[(3-amino-2-fluorophenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;pyrrolidin-1-amine
PubChem CID155694898
Molecular FormulaC22H37FN4O3
Molecular Weight424.56 g/mol
Exact Mass424.28
IUPAC Nametert-butyl (5R)-5-[(3-amino-2-fluorophenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;pyrrolidin-1-amine
SMILESCC(C)(C)OC(=O)N1[C@@H](C(O)c2cccc(N)c2F)CCC1(C)C.NN1CCCC1
InChIInChI=1S/C18H27FN2O3.C4H10N2/c1-17(2,3)24-16(23)21-13(9-10-18(21,4)5)15(22)11-7-6-8-12(20)14(11)19;5-6-3-1-2-4-6/h6-8,13,15,22H,9-10,20H2,1-5H3;1-5H2/t13-,15?;/m1./s1
InChIKeyYORMGMDNJHLLAE-LKNSGBSQSA-N
XLogP3.58
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (5R)-5-[(R)-(2-fluoro-3-methylphenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 155134824
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 (3R)-3-[(R)-(2,3-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 141177835
tert-butyl 3-[(2,3-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092921
tert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 83855752
tert-butyl 4-(2-amino-6-fluorophenoxy)piperidine-1-carboxylate
CID 53255951
tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate
CID 162391381
tert-butyl 5-[(S)-(3-fluorophenyl)-hydroxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate
CID 171782653
tert-butyl 5-carbamoyl-2,2-dimethylpyrrolidine-1-carboxylate
CID 66630657
tert-butyl 5-(aminomethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 71112214
tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene
CID 142310462

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-[(3-amino-2-fluorophenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;pyrrolidin-1-amine?
The IUPAC name of tert-butyl (5R)-5-[(3-amino-2-fluorophenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;pyrrolidin-1-amine (CID 155694898) is tert-butyl (5R)-5-[(3-amino-2-fluorophenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;pyrrolidin-1-amine.
What is the SMILES notation for tert-butyl (5R)-5-[(3-amino-2-fluorophenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;pyrrolidin-1-amine?
The canonical SMILES for tert-butyl (5R)-5-[(3-amino-2-fluorophenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;pyrrolidin-1-amine is CC(C)(C)OC(=O)N1[C@@H](C(O)c2cccc(N)c2F)CCC1(C)C.NN1CCCC1.
What is the InChIKey of tert-butyl (5R)-5-[(3-amino-2-fluorophenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;pyrrolidin-1-amine?
The InChIKey is YORMGMDNJHLLAE-LKNSGBSQSA-N. The full InChI is InChI=1S/C18H27FN2O3.C4H10N2/c1-17(2,3)24-16(23)21-13(9-10-18(21,4)5)15(22)11-7-6-8-12(20)14(11)19;5-6-3-1-2-4-6/h6-8,13,15,22H,9-10,20H2,1-5H3;1-5H2/t13-,15?;/m1./s1.
What are the key properties of tert-butyl (5R)-5-[(3-amino-2-fluorophenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;pyrrolidin-1-amine?
tert-butyl (5R)-5-[(3-amino-2-fluorophenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;pyrrolidin-1-amine has a molecular weight of 424.56 g/mol, XLogP of 3.58, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-[(3-amino-2-fluorophenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;pyrrolidin-1-amine is sourced from PubChem (CID 155694898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).