tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]pyrrolidine-1-carboxylate

C22H28FN3O3 — CID 58125054

IUPACtert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccc(N)cc2)CC[C@@H]1[C@H](O)c1cncc(F)c1
InChIInChI=1S/C22H28FN3O3/c1-22(2,3)29-21(28)26-18(10-14-4-6-17(24)7-5-14)8-9-19(26)20(27)15-11-16(23)13-25-12-15/h4-7,11-13,18-20,27H,8-10,24H2,1-3H3/t18-,19+,20+/m0/s1
InChIKeyDSJGKJZUEYMPDA-XUVXKRRUSA-N
MW401.48 g/mol
LogP3.85
Rot. Bonds4

About tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]pyrrolidine-1-carboxylate (PubChem CID 58125054) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]pyrrolidine-1-carboxylate
PubChem CID58125054
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Nametert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccc(N)cc2)CC[C@@H]1[C@H](O)c1cncc(F)c1
InChIInChI=1S/C22H28FN3O3/c1-22(2,3)29-21(28)26-18(10-14-4-6-17(24)7-5-14)8-9-19(26)20(27)15-11-16(23)13-25-12-15/h4-7,11-13,18-20,27H,8-10,24H2,1-3H3/t18-,19+,20+/m0/s1
InChIKeyDSJGKJZUEYMPDA-XUVXKRRUSA-N
XLogP3.85
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]pyrrolidine-1-carboxylate (CID 58125054) is tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](Cc2ccc(N)cc2)CC[C@@H]1[C@H](O)c1cncc(F)c1.
What is the InChIKey of tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is DSJGKJZUEYMPDA-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-22(2,3)29-21(28)26-18(10-14-4-6-17(24)7-5-14)8-9-19(26)20(27)15-11-16(23)13-25-12-15/h4-7,11-13,18-20,27H,8-10,24H2,1-3H3/t18-,19+,20+/m0/s1.
What are the key properties of tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58125054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).