2-methylpropyl 1-[1-(2-methylpropoxycarbonyl)piperidine-4-carbonyl]piperidine-4-carboxylate

C21H36N2O5 — CID 91737621

IUPAC2-methylpropyl 1-[1-(2-methylpropoxycarbonyl)piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCC(C)COC(=O)C1CCN(C(=O)C2CCN(C(=O)OCC(C)C)CC2)CC1
InChIInChI=1S/C21H36N2O5/c1-15(2)13-27-20(25)18-7-9-22(10-8-18)19(24)17-5-11-23(12-6-17)21(26)28-14-16(3)4/h15-18H,5-14H2,1-4H3
InChIKeyWWXKRNVHDBGLDT-UHFFFAOYSA-N
MW396.53 g/mol
LogP2.93
Rot. Bonds6

About 2-methylpropyl 1-[1-(2-methylpropoxycarbonyl)piperidine-4-carbonyl]piperidine-4-carboxylate

2-methylpropyl 1-[1-(2-methylpropoxycarbonyl)piperidine-4-carbonyl]piperidine-4-carboxylate (PubChem CID 91737621) has the molecular formula C21H36N2O5 and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-methylpropyl 1-[1-(2-methylpropoxycarbonyl)piperidine-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-[1-(2-methylpropoxycarbonyl)piperidine-4-carbonyl]piperidine-4-carboxylate
PubChem CID91737621
Molecular FormulaC21H36N2O5
Molecular Weight396.53 g/mol
Exact Mass396.26
IUPAC Name2-methylpropyl 1-[1-(2-methylpropoxycarbonyl)piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCC(C)COC(=O)C1CCN(C(=O)C2CCN(C(=O)OCC(C)C)CC2)CC1
InChIInChI=1S/C21H36N2O5/c1-15(2)13-27-20(25)18-7-9-22(10-8-18)19(24)17-5-11-23(12-6-17)21(26)28-14-16(3)4/h15-18H,5-14H2,1-4H3
InChIKeyWWXKRNVHDBGLDT-UHFFFAOYSA-N
XLogP2.93
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Tert-butyl 4-ethyl piperidine-1,4-dicarboxylate
CID 2758812
Ethyl 1-{[1-(pyrrolidin-1-ylsulfonyl)piperidin-4-yl]carbonyl}piperidine-4-carboxylate
CID 3245402
Ethyl 1-{2-[4-(ethoxycarbonyl)piperidyl]-2-oxoacetyl}piperidine-4-carboxylate
CID 3620478
Ethyl 1-[2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]piperidine-4-carboxylate
CID 2999850
Ethyl 1-acetylpiperidine-4-carboxylate
CID 690430
Ethyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
CID 670003
4-Ethyl 1-methyl piperidine-1,4-dicarboxylate
CID 16641058
Isonipecotic acid, N-isobutoxycarbonyl-, ethyl ester
CID 21470003
1,4-Diethyl piperidine-1,4-dicarboxylate
CID 23084679
Isonipecotic acid, n-butoxycarbonyl-, ethyl ester
CID 68328252
Isonipecotic acid, n-butoxycarbonyl-, butyl ester
CID 68735722
Isonipecotic acid, N-ethoxycarbonyl-, butyl ester
CID 91728455

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-[1-(2-methylpropoxycarbonyl)piperidine-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of 2-methylpropyl 1-[1-(2-methylpropoxycarbonyl)piperidine-4-carbonyl]piperidine-4-carboxylate (CID 91737621) is 2-methylpropyl 1-[1-(2-methylpropoxycarbonyl)piperidine-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-[1-(2-methylpropoxycarbonyl)piperidine-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for 2-methylpropyl 1-[1-(2-methylpropoxycarbonyl)piperidine-4-carbonyl]piperidine-4-carboxylate is CC(C)COC(=O)C1CCN(C(=O)C2CCN(C(=O)OCC(C)C)CC2)CC1.
What is the InChIKey of 2-methylpropyl 1-[1-(2-methylpropoxycarbonyl)piperidine-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is WWXKRNVHDBGLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O5/c1-15(2)13-27-20(25)18-7-9-22(10-8-18)19(24)17-5-11-23(12-6-17)21(26)28-14-16(3)4/h15-18H,5-14H2,1-4H3.
What are the key properties of 2-methylpropyl 1-[1-(2-methylpropoxycarbonyl)piperidine-4-carbonyl]piperidine-4-carboxylate?
2-methylpropyl 1-[1-(2-methylpropoxycarbonyl)piperidine-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 396.53 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-[1-(2-methylpropoxycarbonyl)piperidine-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 91737621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).