tert-butyl 2-amino-6-(2-hydroxy-6-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyridine-3-carboxylate

C27H37N3O5 — CID 136603077

IUPACtert-butyl 2-amino-6-(2-hydroxy-6-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyridine-3-carboxylate
SMILESCc1cccc(O)c1-c1cc(C2CCCN(C(=O)OC(C)(C)C)C2)c(C(=O)OC(C)(C)C)c(N)n1
InChIInChI=1S/C27H37N3O5/c1-16-10-8-12-20(31)21(16)19-14-18(22(23(28)29-19)24(32)34-26(2,3)4)17-11-9-13-30(15-17)25(33)35-27(5,6)7/h8,10,12,14,17,31H,9,11,13,15H2,1-7H3,(H2,28,29)
InChIKeyKRONWWFVGMRCSQ-UHFFFAOYSA-N
MW483.61 g/mol
LogP5.41
Rot. Bonds3

About tert-butyl 2-amino-6-(2-hydroxy-6-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyridine-3-carboxylate

tert-butyl 2-amino-6-(2-hydroxy-6-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyridine-3-carboxylate (PubChem CID 136603077) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is tert-butyl 2-amino-6-(2-hydroxy-6-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-6-(2-hydroxy-6-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyridine-3-carboxylate
PubChem CID136603077
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Nametert-butyl 2-amino-6-(2-hydroxy-6-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyridine-3-carboxylate
SMILESCc1cccc(O)c1-c1cc(C2CCCN(C(=O)OC(C)(C)C)C2)c(C(=O)OC(C)(C)C)c(N)n1
InChIInChI=1S/C27H37N3O5/c1-16-10-8-12-20(31)21(16)19-14-18(22(23(28)29-19)24(32)34-26(2,3)4)17-11-9-13-30(15-17)25(33)35-27(5,6)7/h8,10,12,14,17,31H,9,11,13,15H2,1-7H3,(H2,28,29)
InChIKeyKRONWWFVGMRCSQ-UHFFFAOYSA-N
XLogP5.41
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[2-amino-6-(2-ethenyl-6-hydroxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate
CID 135618237
tert-butyl 3-[2-amino-6-[2-(benzylamino)-6-hydroxyphenyl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 135618223
tert-butyl 3-[2-amino-6-(2-hydroxy-6-prop-2-enoxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate
CID 135618265
tert-butyl (3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 66787018
tert-butyl 3-(4-aminopyrimidin-2-yl)piperidine-1-carboxylate
CID 153291320
tert-butyl 3-[2-amino-6-[2-amino-6-[(4-methoxyphenyl)methoxy]phenyl]-3-cyano-4-pyridinyl]piperidine-1-carboxylate
CID 22258938
tert-butyl 3-[2-amino-6-[2,6-bis(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 23160590
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl 3-(5-amino-4-methylthiophen-2-yl)piperidine-1-carboxylate
CID 70845509
tert-butyl 3-(5-amino-6-methoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170118913

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-6-(2-hydroxy-6-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-amino-6-(2-hydroxy-6-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyridine-3-carboxylate (CID 136603077) is tert-butyl 2-amino-6-(2-hydroxy-6-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-6-(2-hydroxy-6-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-amino-6-(2-hydroxy-6-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyridine-3-carboxylate is Cc1cccc(O)c1-c1cc(C2CCCN(C(=O)OC(C)(C)C)C2)c(C(=O)OC(C)(C)C)c(N)n1.
What is the InChIKey of tert-butyl 2-amino-6-(2-hydroxy-6-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyridine-3-carboxylate?
The InChIKey is KRONWWFVGMRCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-16-10-8-12-20(31)21(16)19-14-18(22(23(28)29-19)24(32)34-26(2,3)4)17-11-9-13-30(15-17)25(33)35-27(5,6)7/h8,10,12,14,17,31H,9,11,13,15H2,1-7H3,(H2,28,29).
What are the key properties of tert-butyl 2-amino-6-(2-hydroxy-6-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyridine-3-carboxylate?
tert-butyl 2-amino-6-(2-hydroxy-6-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyridine-3-carboxylate has a molecular weight of 483.61 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-6-(2-hydroxy-6-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyridine-3-carboxylate is sourced from PubChem (CID 136603077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).