tert-butyl 1-[2-[(3S,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C32H38F3N3O5 — CID 130187068

IUPACtert-butyl 1-[2-[(3S,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(c2cc(C(F)(F)F)ccc2[C@H]2CNC[C@@H]2C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)CC1
InChIInChI=1S/C32H38F3N3O5/c1-31(2,3)43-29(40)21-11-13-37(14-12-21)27-16-22(32(33,34)35)9-10-24(27)25-17-36-18-26(25)28(39)38-23(19-42-30(38)41)15-20-7-5-4-6-8-20/h4-10,16,21,23,25-26,36H,11-15,17-19H2,1-3H3/t23-,25-,26+/m1/s1
InChIKeyCGVLNTBZEFFGOS-ARMFNRFLSA-N
MW601.67 g/mol
LogP5.16
Rot. Bonds6

About tert-butyl 1-[2-[(3S,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

tert-butyl 1-[2-[(3S,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 130187068) has the molecular formula C32H38F3N3O5 and a molecular weight of 601.67 g/mol. Its IUPAC name is tert-butyl 1-[2-[(3S,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-[(3S,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID130187068
Molecular FormulaC32H38F3N3O5
Molecular Weight601.67 g/mol
Exact Mass601.28
IUPAC Nametert-butyl 1-[2-[(3S,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(c2cc(C(F)(F)F)ccc2[C@H]2CNC[C@@H]2C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)CC1
InChIInChI=1S/C32H38F3N3O5/c1-31(2,3)43-29(40)21-11-13-37(14-12-21)27-16-22(32(33,34)35)9-10-24(27)25-17-36-18-26(25)28(39)38-23(19-42-30(38)41)15-20-7-5-4-6-8-20/h4-10,16,21,23,25-26,36H,11-15,17-19H2,1-3H3/t23-,25-,26+/m1/s1
InChIKeyCGVLNTBZEFFGOS-ARMFNRFLSA-N
XLogP5.16
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 1-[2-[(3S,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[2-[1-benzyl-4-(1-methoxyethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 144968464
(4R)-4-benzyl-3-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;hydrochloride
CID 67231779
tert-butyl 1-[2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 153314306
tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate
CID 142165677
ethyl 1-[2-[1-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 155199270
tert-butyl (5S)-5-[(1S)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 86705538
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-1,3-dicarboxylate
CID 90130610
ethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187257
tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate
CID 126691126
ethyl 1-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550890
methyl 1-[2-[2-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130195726
(4S)-4-benzyl-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(1S,2S)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one
CID 159175739

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[(3S,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[2-[(3S,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 130187068) is tert-butyl 1-[2-[(3S,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-[(3S,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[2-[(3S,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCN(c2cc(C(F)(F)F)ccc2[C@H]2CNC[C@@H]2C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 1-[2-[(3S,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is CGVLNTBZEFFGOS-ARMFNRFLSA-N. The full InChI is InChI=1S/C32H38F3N3O5/c1-31(2,3)43-29(40)21-11-13-37(14-12-21)27-16-22(32(33,34)35)9-10-24(27)25-17-36-18-26(25)28(39)38-23(19-42-30(38)41)15-20-7-5-4-6-8-20/h4-10,16,21,23,25-26,36H,11-15,17-19H2,1-3H3/t23-,25-,26+/m1/s1.
What are the key properties of tert-butyl 1-[2-[(3S,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
tert-butyl 1-[2-[(3S,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 601.67 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-[(3S,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 130187068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).