tert-butyl (4S)-2,2-dimethyl-4-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-1,3-oxazolidine-3-carboxylate

C35H52N4O3 — CID 70808436

IUPACtert-butyl (4S)-2,2-dimethyl-4-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CNC2CCN(c3cccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)n3)CC2)COC1(C)C
InChIInChI=1S/C35H52N4O3/c1-32(2,3)42-31(40)39-26(23-41-35(39,8)9)22-36-25-15-19-38(20-16-25)30-12-10-11-29(37-30)24-13-14-27-28(21-24)34(6,7)18-17-33(27,4)5/h10-14,21,25-26,36H,15-20,22-23H2,1-9H3/t26-/m0/s1
InChIKeySHZYUVUPGHIFAF-SANMLTNESA-N
MW576.83 g/mol
LogP7.03
Rot. Bonds5

About tert-butyl (4S)-2,2-dimethyl-4-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 70808436) has the molecular formula C35H52N4O3 and a molecular weight of 576.83 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID70808436
Molecular FormulaC35H52N4O3
Molecular Weight576.83 g/mol
Exact Mass576.40
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CNC2CCN(c3cccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)n3)CC2)COC1(C)C
InChIInChI=1S/C35H52N4O3/c1-32(2,3)42-31(40)39-26(23-41-35(39,8)9)22-36-25-15-19-38(20-16-25)30-12-10-11-29(37-30)24-13-14-27-28(21-24)34(6,7)18-17-33(27,4)5/h10-14,21,25-26,36H,15-20,22-23H2,1-9H3/t26-/m0/s1
InChIKeySHZYUVUPGHIFAF-SANMLTNESA-N
XLogP7.03
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.83
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S)-2,2-dimethyl-4-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-1,3-oxazolidine-3-carboxylate (CID 70808436) is tert-butyl (4S)-2,2-dimethyl-4-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CNC2CCN(c3cccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)n3)CC2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is SHZYUVUPGHIFAF-SANMLTNESA-N. The full InChI is InChI=1S/C35H52N4O3/c1-32(2,3)42-31(40)39-26(23-41-35(39,8)9)22-36-25-15-19-38(20-16-25)30-12-10-11-29(37-30)24-13-14-27-28(21-24)34(6,7)18-17-33(27,4)5/h10-14,21,25-26,36H,15-20,22-23H2,1-9H3/t26-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 576.83 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70808436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).