1-(1-ethoxycarbonylpiperidin-4-yl)piperidine-4-carboxylic acid;ethyl 4-[4-(2-methylpropylcarbamoyl)piperidin-1-yl]piperidine-1-carboxylate;2-methylpropan-1-amine

C36H68N6O7 — CID 158267646

IUPAC1-(1-ethoxycarbonylpiperidin-4-yl)piperidine-4-carboxylic acid;ethyl 4-[4-(2-methylpropylcarbamoyl)piperidin-1-yl]piperidine-1-carboxylate;2-methylpropan-1-amine
SMILESCC(C)CN.CCOC(=O)N1CCC(N2CCC(C(=O)NCC(C)C)CC2)CC1.CCOC(=O)N1CCC(N2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C18H33N3O3.C14H24N2O4.C4H11N/c1-4-24-18(23)21-11-7-16(8-12-21)20-9-5-15(6-10-20)17(22)19-13-14(2)3;1-2-20-14(19)16-9-5-12(6-10-16)15-7-3-11(4-8-15)13(17)18;1-4(2)3-5/h14-16H,4-13H2,1-3H3,(H,19,22);11-12H,2-10H2,1H3,(H,17,18);4H,3,5H2,1-2H3
InChIKeyGIQMFZORQOKUDD-UHFFFAOYSA-N
MW696.98 g/mol
LogP4.10
Rot. Bonds9

About 1-(1-ethoxycarbonylpiperidin-4-yl)piperidine-4-carboxylic acid;ethyl 4-[4-(2-methylpropylcarbamoyl)piperidin-1-yl]piperidine-1-carboxylate;2-methylpropan-1-amine

1-(1-ethoxycarbonylpiperidin-4-yl)piperidine-4-carboxylic acid;ethyl 4-[4-(2-methylpropylcarbamoyl)piperidin-1-yl]piperidine-1-carboxylate;2-methylpropan-1-amine (PubChem CID 158267646) has the molecular formula C36H68N6O7 and a molecular weight of 696.98 g/mol. Its IUPAC name is 1-(1-ethoxycarbonylpiperidin-4-yl)piperidine-4-carboxylic acid;ethyl 4-[4-(2-methylpropylcarbamoyl)piperidin-1-yl]piperidine-1-carboxylate;2-methylpropan-1-amine.

Molecular Properties

Compound Name1-(1-ethoxycarbonylpiperidin-4-yl)piperidine-4-carboxylic acid;ethyl 4-[4-(2-methylpropylcarbamoyl)piperidin-1-yl]piperidine-1-carboxylate;2-methylpropan-1-amine
PubChem CID158267646
Molecular FormulaC36H68N6O7
Molecular Weight696.98 g/mol
Exact Mass696.51
IUPAC Name1-(1-ethoxycarbonylpiperidin-4-yl)piperidine-4-carboxylic acid;ethyl 4-[4-(2-methylpropylcarbamoyl)piperidin-1-yl]piperidine-1-carboxylate;2-methylpropan-1-amine
SMILESCC(C)CN.CCOC(=O)N1CCC(N2CCC(C(=O)NCC(C)C)CC2)CC1.CCOC(=O)N1CCC(N2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C18H33N3O3.C14H24N2O4.C4H11N/c1-4-24-18(23)21-11-7-16(8-12-21)20-9-5-15(6-10-20)17(22)19-13-14(2)3;1-2-20-14(19)16-9-5-12(6-10-16)15-7-3-11(4-8-15)13(17)18;1-4(2)3-5/h14-16H,4-13H2,1-3H3,(H,19,22);11-12H,2-10H2,1H3,(H,17,18);4H,3,5H2,1-2H3
InChIKeyGIQMFZORQOKUDD-UHFFFAOYSA-N
XLogP4.10
TPSA157.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.98
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxycarbonylpiperidin-4-yl)piperidine-4-carboxylic acid;ethyl 4-[4-(2-methylpropylcarbamoyl)piperidin-1-yl]piperidine-1-carboxylate;2-methylpropan-1-amine?
The IUPAC name of 1-(1-ethoxycarbonylpiperidin-4-yl)piperidine-4-carboxylic acid;ethyl 4-[4-(2-methylpropylcarbamoyl)piperidin-1-yl]piperidine-1-carboxylate;2-methylpropan-1-amine (CID 158267646) is 1-(1-ethoxycarbonylpiperidin-4-yl)piperidine-4-carboxylic acid;ethyl 4-[4-(2-methylpropylcarbamoyl)piperidin-1-yl]piperidine-1-carboxylate;2-methylpropan-1-amine.
What is the SMILES notation for 1-(1-ethoxycarbonylpiperidin-4-yl)piperidine-4-carboxylic acid;ethyl 4-[4-(2-methylpropylcarbamoyl)piperidin-1-yl]piperidine-1-carboxylate;2-methylpropan-1-amine?
The canonical SMILES for 1-(1-ethoxycarbonylpiperidin-4-yl)piperidine-4-carboxylic acid;ethyl 4-[4-(2-methylpropylcarbamoyl)piperidin-1-yl]piperidine-1-carboxylate;2-methylpropan-1-amine is CC(C)CN.CCOC(=O)N1CCC(N2CCC(C(=O)NCC(C)C)CC2)CC1.CCOC(=O)N1CCC(N2CCC(C(=O)O)CC2)CC1.
What is the InChIKey of 1-(1-ethoxycarbonylpiperidin-4-yl)piperidine-4-carboxylic acid;ethyl 4-[4-(2-methylpropylcarbamoyl)piperidin-1-yl]piperidine-1-carboxylate;2-methylpropan-1-amine?
The InChIKey is GIQMFZORQOKUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O3.C14H24N2O4.C4H11N/c1-4-24-18(23)21-11-7-16(8-12-21)20-9-5-15(6-10-20)17(22)19-13-14(2)3;1-2-20-14(19)16-9-5-12(6-10-16)15-7-3-11(4-8-15)13(17)18;1-4(2)3-5/h14-16H,4-13H2,1-3H3,(H,19,22);11-12H,2-10H2,1H3,(H,17,18);4H,3,5H2,1-2H3.
What are the key properties of 1-(1-ethoxycarbonylpiperidin-4-yl)piperidine-4-carboxylic acid;ethyl 4-[4-(2-methylpropylcarbamoyl)piperidin-1-yl]piperidine-1-carboxylate;2-methylpropan-1-amine?
1-(1-ethoxycarbonylpiperidin-4-yl)piperidine-4-carboxylic acid;ethyl 4-[4-(2-methylpropylcarbamoyl)piperidin-1-yl]piperidine-1-carboxylate;2-methylpropan-1-amine has a molecular weight of 696.98 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxycarbonylpiperidin-4-yl)piperidine-4-carboxylic acid;ethyl 4-[4-(2-methylpropylcarbamoyl)piperidin-1-yl]piperidine-1-carboxylate;2-methylpropan-1-amine is sourced from PubChem (CID 158267646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).