tert-butyl 3-(1,4-dimethylpiperidin-2-yl)-4-ethyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidine-1-carboxylate

C30H55N3O4 — CID 143850807

IUPACtert-butyl 3-(1,4-dimethylpiperidin-2-yl)-4-ethyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidine-1-carboxylate
SMILESCCC1C(C2CC(C)CCN2C)CN(C(=O)OC(C)(C)C)CC1C1CC(C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H55N3O4/c1-11-22-23(25-16-20(2)12-14-31(25)10)18-32(27(34)36-29(4,5)6)19-24(22)26-17-21(3)13-15-33(26)28(35)37-30(7,8)9/h20-26H,11-19H2,1-10H3
InChIKeyALOCQZRQPWYQJP-UHFFFAOYSA-N
MW521.79 g/mol
LogP6.26
Rot. Bonds3

About tert-butyl 3-(1,4-dimethylpiperidin-2-yl)-4-ethyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidine-1-carboxylate

tert-butyl 3-(1,4-dimethylpiperidin-2-yl)-4-ethyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidine-1-carboxylate (PubChem CID 143850807) has the molecular formula C30H55N3O4 and a molecular weight of 521.79 g/mol. Its IUPAC name is tert-butyl 3-(1,4-dimethylpiperidin-2-yl)-4-ethyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,4-dimethylpiperidin-2-yl)-4-ethyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidine-1-carboxylate
PubChem CID143850807
Molecular FormulaC30H55N3O4
Molecular Weight521.79 g/mol
Exact Mass521.42
IUPAC Nametert-butyl 3-(1,4-dimethylpiperidin-2-yl)-4-ethyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidine-1-carboxylate
SMILESCCC1C(C2CC(C)CCN2C)CN(C(=O)OC(C)(C)C)CC1C1CC(C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H55N3O4/c1-11-22-23(25-16-20(2)12-14-31(25)10)18-32(27(34)36-29(4,5)6)19-24(22)26-17-21(3)13-15-33(26)28(35)37-30(7,8)9/h20-26H,11-19H2,1-10H3
InChIKeyALOCQZRQPWYQJP-UHFFFAOYSA-N
XLogP6.26
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.79
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,4-dimethylpiperidin-2-yl)-4-ethyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,4-dimethylpiperidin-2-yl)-4-ethyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidine-1-carboxylate (CID 143850807) is tert-butyl 3-(1,4-dimethylpiperidin-2-yl)-4-ethyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,4-dimethylpiperidin-2-yl)-4-ethyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,4-dimethylpiperidin-2-yl)-4-ethyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidine-1-carboxylate is CCC1C(C2CC(C)CCN2C)CN(C(=O)OC(C)(C)C)CC1C1CC(C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(1,4-dimethylpiperidin-2-yl)-4-ethyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidine-1-carboxylate?
The InChIKey is ALOCQZRQPWYQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55N3O4/c1-11-22-23(25-16-20(2)12-14-31(25)10)18-32(27(34)36-29(4,5)6)19-24(22)26-17-21(3)13-15-33(26)28(35)37-30(7,8)9/h20-26H,11-19H2,1-10H3.
What are the key properties of tert-butyl 3-(1,4-dimethylpiperidin-2-yl)-4-ethyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidine-1-carboxylate?
tert-butyl 3-(1,4-dimethylpiperidin-2-yl)-4-ethyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidine-1-carboxylate has a molecular weight of 521.79 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,4-dimethylpiperidin-2-yl)-4-ethyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 143850807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).