tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-5-[[3-(piperidine-1-carbonyl)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate

C29H38FN3O4 — CID 66638937

IUPACtert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-5-[[3-(piperidine-1-carbonyl)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccccc2F)[C@H](Cc2ncccc2C(=O)N2CCCCC2)OC1(C)C
InChIInChI=1S/C29H38FN3O4/c1-28(2,3)37-27(35)33-24(18-20-12-7-8-14-22(20)30)25(36-29(33,4)5)19-23-21(13-11-15-31-23)26(34)32-16-9-6-10-17-32/h7-8,11-15,24-25H,6,9-10,16-19H2,1-5H3/t24-,25+/m1/s1
InChIKeyOTALKKVCWRECSJ-RPBOFIJWSA-N
MW511.64 g/mol
LogP5.37
Rot. Bonds5

About tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-5-[[3-(piperidine-1-carbonyl)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-5-[[3-(piperidine-1-carbonyl)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 66638937) has the molecular formula C29H38FN3O4 and a molecular weight of 511.64 g/mol. Its IUPAC name is tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-5-[[3-(piperidine-1-carbonyl)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-5-[[3-(piperidine-1-carbonyl)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID66638937
Molecular FormulaC29H38FN3O4
Molecular Weight511.64 g/mol
Exact Mass511.28
IUPAC Nametert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-5-[[3-(piperidine-1-carbonyl)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccccc2F)[C@H](Cc2ncccc2C(=O)N2CCCCC2)OC1(C)C
InChIInChI=1S/C29H38FN3O4/c1-28(2,3)37-27(35)33-24(18-20-12-7-8-14-22(20)30)25(36-29(33,4)5)19-23-21(13-11-15-31-23)26(34)32-16-9-6-10-17-32/h7-8,11-15,24-25H,6,9-10,16-19H2,1-5H3/t24-,25+/m1/s1
InChIKeyOTALKKVCWRECSJ-RPBOFIJWSA-N
XLogP5.37
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-5-[[3-(piperidine-1-carbonyl)-2-pyridinyl]methyl]-1,3-oxazolidine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-5-[[3-(piperidine-1-carbonyl)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-5-[[3-(piperidine-1-carbonyl)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate (CID 66638937) is tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-5-[[3-(piperidine-1-carbonyl)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-5-[[3-(piperidine-1-carbonyl)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-5-[[3-(piperidine-1-carbonyl)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](Cc2ccccc2F)[C@H](Cc2ncccc2C(=O)N2CCCCC2)OC1(C)C.
What is the InChIKey of tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-5-[[3-(piperidine-1-carbonyl)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is OTALKKVCWRECSJ-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H38FN3O4/c1-28(2,3)37-27(35)33-24(18-20-12-7-8-14-22(20)30)25(36-29(33,4)5)19-23-21(13-11-15-31-23)26(34)32-16-9-6-10-17-32/h7-8,11-15,24-25H,6,9-10,16-19H2,1-5H3/t24-,25+/m1/s1.
What are the key properties of tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-5-[[3-(piperidine-1-carbonyl)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-5-[[3-(piperidine-1-carbonyl)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 511.64 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-5-[[3-(piperidine-1-carbonyl)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 66638937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).