tert-butyl (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylate

C15H19F2NO2 — CID 165448511

IUPACtert-butyl (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CNC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C15H19F2NO2/c1-15(2,3)20-14(19)13-8-18-7-12(13)9-4-10(16)6-11(17)5-9/h4-6,12-13,18H,7-8H2,1-3H3/t12-,13+/m0/s1
InChIKeyMPFQRCZYYRXMCR-QWHCGFSZSA-N
MW283.32 g/mol
LogP2.61
Rot. Bonds2

About tert-butyl (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylate

tert-butyl (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylate (PubChem CID 165448511) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylate
PubChem CID165448511
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nametert-butyl (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CNC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C15H19F2NO2/c1-15(2,3)20-14(19)13-8-18-7-12(13)9-4-10(16)6-11(17)5-9/h4-6,12-13,18H,7-8H2,1-3H3/t12-,13+/m0/s1
InChIKeyMPFQRCZYYRXMCR-QWHCGFSZSA-N
XLogP2.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

3-O-tert-butyl 4-O-methyl pyrrolidine-3,4-dicarboxylate
CID 141137562
tert-butyl 4-hydroxypiperidine-3-carboxylate
CID 105453621
(3R,4S)-4-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 118704959
tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 91040516
[(3S,4R)-4-(3,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid
CID 71014519
tert-butyl 3-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 176874445
tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596029
methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride
CID 86685838
tert-butyl pyrrolidine-3-carboxylate;hydrochloride
CID 86346376
tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate
CID 138393835
tert-butyl (3R,4R)-3-hydroxypiperidine-4-carboxylate
CID 96860128
tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 123677655

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylate (CID 165448511) is tert-butyl (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1CNC[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is MPFQRCZYYRXMCR-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-15(2,3)20-14(19)13-8-18-7-12(13)9-4-10(16)6-11(17)5-9/h4-6,12-13,18H,7-8H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylate?
tert-butyl (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylate has a molecular weight of 283.32 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 165448511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).