tert-butyl (2R)-2-[2-amino-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate

C18H26F2N2O3 — CID 69334305

IUPACtert-butyl (2R)-2-[2-amino-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CC(N)C(O)c1cc(F)cc(F)c1
InChIInChI=1S/C18H26F2N2O3/c1-18(2,3)25-17(24)22-6-4-5-14(22)10-15(21)16(23)11-7-12(19)9-13(20)8-11/h7-9,14-16,23H,4-6,10,21H2,1-3H3/t14-,15?,16?/m1/s1
InChIKeyBHELOVYPADHBTQ-QQFBHYJXSA-N
MW356.41 g/mol
LogP3.12
Rot. Bonds4

About tert-butyl (2R)-2-[2-amino-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[2-amino-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate (PubChem CID 69334305) has the molecular formula C18H26F2N2O3 and a molecular weight of 356.41 g/mol. Its IUPAC name is tert-butyl (2R)-2-[2-amino-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[2-amino-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate
PubChem CID69334305
Molecular FormulaC18H26F2N2O3
Molecular Weight356.41 g/mol
Exact Mass356.19
IUPAC Nametert-butyl (2R)-2-[2-amino-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CC(N)C(O)c1cc(F)cc(F)c1
InChIInChI=1S/C18H26F2N2O3/c1-18(2,3)25-17(24)22-6-4-5-14(22)10-15(21)16(23)11-7-12(19)9-13(20)8-11/h7-9,14-16,23H,4-6,10,21H2,1-3H3/t14-,15?,16?/m1/s1
InChIKeyBHELOVYPADHBTQ-QQFBHYJXSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(2-amino-3-hydroxy-3-phenylpropyl)pyrrolidine-1-carboxylate
CID 77223503
tert-butyl (2S)-2-[(1S,2R)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 142698275
tert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate
CID 114239643
tert-butyl (2R)-2-[(2S)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 72724635
tert-butyl 2-(2-hydroxy-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 134341292
tert-butyl 2-(2-aminopropyl)piperidine-1-carboxylate
CID 79549369
tert-butyl 2-[(2,4,6-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638684
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029
tert-butyl (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11197513
tert-butyl (2S)-2-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 129403343
tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 155598499
tert-butyl 2-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724028

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[2-amino-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[2-amino-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate (CID 69334305) is tert-butyl (2R)-2-[2-amino-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[2-amino-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[2-amino-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1CC(N)C(O)c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl (2R)-2-[2-amino-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate?
The InChIKey is BHELOVYPADHBTQ-QQFBHYJXSA-N. The full InChI is InChI=1S/C18H26F2N2O3/c1-18(2,3)25-17(24)22-6-4-5-14(22)10-15(21)16(23)11-7-12(19)9-13(20)8-11/h7-9,14-16,23H,4-6,10,21H2,1-3H3/t14-,15?,16?/m1/s1.
What are the key properties of tert-butyl (2R)-2-[2-amino-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[2-amino-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate has a molecular weight of 356.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[2-amino-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69334305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).