tert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate

C16H20F3NO3 — CID 146223672

IUPACtert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@H](c2c(F)ccc(F)c2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3NO3/c1-16(2,3)23-15(21)20-8-9(7-12(20)22-4)13-10(17)5-6-11(18)14(13)19/h5-6,9,12H,7-8H2,1-4H3/t9-,12+/m0/s1
InChIKeyMHZXCAAITOPVET-JOYOIKCWSA-N
MW331.33 g/mol
LogP3.80
Rot. Bonds2

About tert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 146223672) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
PubChem CID146223672
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Nametert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@H](c2c(F)ccc(F)c2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3NO3/c1-16(2,3)23-15(21)20-8-9(7-12(20)22-4)13-10(17)5-6-11(18)14(13)19/h5-6,9,12H,7-8H2,1-4H3/t9-,12+/m0/s1
InChIKeyMHZXCAAITOPVET-JOYOIKCWSA-N
XLogP3.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid
CID 134367848
tert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 134374091
tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 174955976
diethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate
CID 155368948
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate
CID 146223634
tert-butyl (2S,4S)-4-(4-chloro-3-methylphenyl)-2-methoxypyrrolidine-1-carboxylate
CID 124562461
tert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate
CID 164585394
tert-butyl 4-(2,3-difluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 58149951
tert-butyl 4-(2,3-difluoro-6-methylphenyl)piperidine-1-carboxylate
CID 58149940
tert-butyl (4R)-2-(2-diazoacetyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate
CID 150548708
tert-butyl 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylate
CID 24902667
tert-butyl (2R)-2-methoxyazetidine-1-carboxylate
CID 174358225

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate (CID 146223672) is tert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate is CO[C@@H]1C[C@H](c2c(F)ccc(F)c2F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is MHZXCAAITOPVET-JOYOIKCWSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-16(2,3)23-15(21)20-8-9(7-12(20)22-4)13-10(17)5-6-11(18)14(13)19/h5-6,9,12H,7-8H2,1-4H3/t9-,12+/m0/s1.
What are the key properties of tert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 331.33 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 146223672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).