tert-butyl 2-methyl-4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate

C21H40N4O4 — CID 134435031

IUPACtert-butyl 2-methyl-4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)NC1(CN2CCN(C(=O)OC(C)(C)C)C(C)C2)CCN(C)CC1
InChIInChI=1S/C21H40N4O4/c1-16(2)28-18(26)22-21(8-10-23(7)11-9-21)15-24-12-13-25(17(3)14-24)19(27)29-20(4,5)6/h16-17H,8-15H2,1-7H3,(H,22,26)
InChIKeyABOYZCVGACAQMO-UHFFFAOYSA-N
MW412.58 g/mol
LogP2.53
Rot. Bonds4

About tert-butyl 2-methyl-4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 2-methyl-4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 134435031) has the molecular formula C21H40N4O4 and a molecular weight of 412.58 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID134435031
Molecular FormulaC21H40N4O4
Molecular Weight412.58 g/mol
Exact Mass412.30
IUPAC Nametert-butyl 2-methyl-4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)NC1(CN2CCN(C(=O)OC(C)(C)C)C(C)C2)CCN(C)CC1
InChIInChI=1S/C21H40N4O4/c1-16(2)28-18(26)22-21(8-10-23(7)11-9-21)15-24-12-13-25(17(3)14-24)19(27)29-20(4,5)6/h16-17H,8-15H2,1-7H3,(H,22,26)
InChIKeyABOYZCVGACAQMO-UHFFFAOYSA-N
XLogP2.53
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 134435031) is tert-butyl 2-methyl-4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate is CC(C)OC(=O)NC1(CN2CCN(C(=O)OC(C)(C)C)C(C)C2)CCN(C)CC1.
What is the InChIKey of tert-butyl 2-methyl-4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is ABOYZCVGACAQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O4/c1-16(2)28-18(26)22-21(8-10-23(7)11-9-21)15-24-12-13-25(17(3)14-24)19(27)29-20(4,5)6/h16-17H,8-15H2,1-7H3,(H,22,26).
What are the key properties of tert-butyl 2-methyl-4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate?
tert-butyl 2-methyl-4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 412.58 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 134435031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).