3-[[1-[(3S,4R)-1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one

C32H48FN3O3 — CID 10165829

IUPAC3-[[1-[(3S,4R)-1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
SMILESCC(C)(C)N1C[C@@H](C(=O)N2CCC(CN3C(=O)OCC3(C)C)(C3CCCCC3)CC2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C32H48FN3O3/c1-30(2,3)35-19-26(23-11-13-25(33)14-12-23)27(20-35)28(37)34-17-15-32(16-18-34,24-9-7-6-8-10-24)21-36-29(38)39-22-31(36,4)5/h11-14,24,26-27H,6-10,15-22H2,1-5H3/t26-,27+/m0/s1
InChIKeySRRUIQWRRSQQAD-RRPNLBNLSA-N
MW541.75 g/mol
LogP6.06
Rot. Bonds5

About 3-[[1-[(3S,4R)-1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one

3-[[1-[(3S,4R)-1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one (PubChem CID 10165829) has the molecular formula C32H48FN3O3 and a molecular weight of 541.75 g/mol. Its IUPAC name is 3-[[1-[(3S,4R)-1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[[1-[(3S,4R)-1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
PubChem CID10165829
Molecular FormulaC32H48FN3O3
Molecular Weight541.75 g/mol
Exact Mass541.37
IUPAC Name3-[[1-[(3S,4R)-1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
SMILESCC(C)(C)N1C[C@@H](C(=O)N2CCC(CN3C(=O)OCC3(C)C)(C3CCCCC3)CC2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C32H48FN3O3/c1-30(2,3)35-19-26(23-11-13-25(33)14-12-23)27(20-35)28(37)34-17-15-32(16-18-34,24-9-7-6-8-10-24)21-36-29(38)39-22-31(36,4)5/h11-14,24,26-27H,6-10,15-22H2,1-5H3/t26-,27+/m0/s1
InChIKeySRRUIQWRRSQQAD-RRPNLBNLSA-N
XLogP6.06
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.75
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[1-[(3S,4R)-1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

Dextromoramide
CID 92943
1-((3R)-3-Methyl-4-(4-morpholinyl)-1-oxo-2,2-diphenylbutyl)pyrrolidine
CID 10453145
Racemoramide
CID 9648
[1-((3S,4S)-1-Cyclohexanecarbonyl-4-phenyl-pyrrolidin-3-ylmethyl)-piperidin-4-yl]-cyclopentylmethyl-carbamic acid methyl ester
CID 490010
3-((1-((3S,4R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-4-carbonyl)-4-cyclohexylpiperidin-4-yl)methyl)oxazolidin-2-one
CID 44447251
(4S)-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylpentan-1-one
CID 127021145
1-[3-(4-Fluorophenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 71830200
1-Methyl-3-phenyl-8-(2-propoxyethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 72874996
8-(2-Methoxyethyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 72911583
(4S)-4-benzyl-3-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 59130972
1-[3-(Morpholine-4-carbonyl)-4-phenylpyrrolidin-1-yl]ethanone
CID 42825791
3-(2-Fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(3-phenyl-1-piperidinyl)ethyl]-2,5-pyrrolidinedione
CID 45193564

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3S,4R)-1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[[1-[(3S,4R)-1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one (CID 10165829) is 3-[[1-[(3S,4R)-1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[[1-[(3S,4R)-1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[[1-[(3S,4R)-1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one is CC(C)(C)N1C[C@@H](C(=O)N2CCC(CN3C(=O)OCC3(C)C)(C3CCCCC3)CC2)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of 3-[[1-[(3S,4R)-1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is SRRUIQWRRSQQAD-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H48FN3O3/c1-30(2,3)35-19-26(23-11-13-25(33)14-12-23)27(20-35)28(37)34-17-15-32(16-18-34,24-9-7-6-8-10-24)21-36-29(38)39-22-31(36,4)5/h11-14,24,26-27H,6-10,15-22H2,1-5H3/t26-,27+/m0/s1.
What are the key properties of 3-[[1-[(3S,4R)-1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?
3-[[1-[(3S,4R)-1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 541.75 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3S,4R)-1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10165829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).