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

C18H26F2N2O3 — CID 57486728

IUPACtert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C18H26F2N2O3/c1-17(2,3)25-16(24)22-11-18(19,20)10-14(22)15(23)13(21)9-12-7-5-4-6-8-12/h4-8,13-15,23H,9-11,21H2,1-3H3/t13-,14?,15-/m0/s1
InChIKeyULICJQFWMSADCI-LWEDLAQUSA-N
MW356.41 g/mol
LogP2.56
Rot. Bonds4

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

tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 57486728) has the molecular formula C18H26F2N2O3 and a molecular weight of 356.41 g/mol. Its IUPAC name is tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID57486728
Molecular FormulaC18H26F2N2O3
Molecular Weight356.41 g/mol
Exact Mass356.19
IUPAC Nametert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C18H26F2N2O3/c1-17(2,3)25-16(24)22-11-18(19,20)10-14(22)15(23)13(21)9-12-7-5-4-6-8-12/h4-8,13-15,23H,9-11,21H2,1-3H3/t13-,14?,15-/m0/s1
InChIKeyULICJQFWMSADCI-LWEDLAQUSA-N
XLogP2.56
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4,4-difluoropyrrolidine-1-carboxylate (CID 57486728) is tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(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]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is ULICJQFWMSADCI-LWEDLAQUSA-N. The full InChI is InChI=1S/C18H26F2N2O3/c1-17(2,3)25-16(24)22-11-18(19,20)10-14(22)15(23)13(21)9-12-7-5-4-6-8-12/h4-8,13-15,23H,9-11,21H2,1-3H3/t13-,14?,15-/m0/s1.
What are the key properties of tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 356.41 g/mol, XLogP of 2.56, 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]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 57486728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).