tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate

C16H21F2NO2 — CID 176768614

IUPACtert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccccc2)[C@@H](C(F)F)C1
InChIInChI=1S/C16H21F2NO2/c1-16(2,3)21-15(20)19-9-12(13(10-19)14(17)18)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyVLVDJIHQPSGDSA-OLZOCXBDSA-N
MW297.35 g/mol
LogP3.90
Rot. Bonds2

About tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate (PubChem CID 176768614) has the molecular formula C16H21F2NO2 and a molecular weight of 297.35 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate
PubChem CID176768614
Molecular FormulaC16H21F2NO2
Molecular Weight297.35 g/mol
Exact Mass297.15
IUPAC Nametert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccccc2)[C@@H](C(F)F)C1
InChIInChI=1S/C16H21F2NO2/c1-16(2,3)21-15(20)19-9-12(13(10-19)14(17)18)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyVLVDJIHQPSGDSA-OLZOCXBDSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
tert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 155893931
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (3S)-3-[1-[3,5-bis(trifluoromethyl)benzoyl]oxyethyl]-4-phenylpyrrolidine-1-carboxylate
CID 89221918
tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
CID 66510823
tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate
CID 145050678
(4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 70890494
4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 3312502
(3R,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51421903
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
(3S,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762112
tert-butyl (3R,4R)-3-amino-4-[3-(difluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 86337986

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate (CID 176768614) is tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](c2ccccc2)[C@@H](C(F)F)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is VLVDJIHQPSGDSA-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-16(2,3)21-15(20)19-9-12(13(10-19)14(17)18)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 176768614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).