tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4-fluoropyrrolidine-1-carboxylate

C18H27FN2O3 — CID 57486729

IUPACtert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C18H27FN2O3/c1-18(2,3)24-17(23)21-11-13(19)10-15(21)16(22)14(20)9-12-7-5-4-6-8-12/h4-8,13-16,22H,9-11,20H2,1-3H3/t13?,14-,15?,16-/m0/s1
InChIKeyOIIMLHZIZPREOV-GRAKBVBRSA-N
MW338.42 g/mol
LogP2.26
Rot. Bonds4

About tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 57486729) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID57486729
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Nametert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C18H27FN2O3/c1-18(2,3)24-17(23)21-11-13(19)10-15(21)16(22)14(20)9-12-7-5-4-6-8-12/h4-8,13-16,22H,9-11,20H2,1-3H3/t13?,14-,15?,16-/m0/s1
InChIKeyOIIMLHZIZPREOV-GRAKBVBRSA-N
XLogP2.26
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4-fluoropyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4-fluoropyrrolidine-1-carboxylate (CID 57486729) is tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)CC1[C@@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is OIIMLHZIZPREOV-GRAKBVBRSA-N. The full InChI is InChI=1S/C18H27FN2O3/c1-18(2,3)24-17(23)21-11-13(19)10-15(21)16(22)14(20)9-12-7-5-4-6-8-12/h4-8,13-16,22H,9-11,20H2,1-3H3/t13?,14-,15?,16-/m0/s1.
What are the key properties of tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 338.42 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 57486729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).