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

C22H42N4O4 — CID 134505523

IUPACtert-butyl 4-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)NC1(CN2CCN(C(=O)OC(C)(C)C)CC2)CCN(C(C)C)CC1
InChIInChI=1S/C22H42N4O4/c1-17(2)25-10-8-22(9-11-25,23-19(27)29-18(3)4)16-24-12-14-26(15-13-24)20(28)30-21(5,6)7/h17-18H,8-16H2,1-7H3,(H,23,27)
InChIKeySQVYWPXNKRMUDZ-UHFFFAOYSA-N
MW426.60 g/mol
LogP2.92
Rot. Bonds5

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

tert-butyl 4-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 134505523) has the molecular formula C22H42N4O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is tert-butyl 4-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID134505523
Molecular FormulaC22H42N4O4
Molecular Weight426.60 g/mol
Exact Mass426.32
IUPAC Nametert-butyl 4-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)NC1(CN2CCN(C(=O)OC(C)(C)C)CC2)CCN(C(C)C)CC1
InChIInChI=1S/C22H42N4O4/c1-17(2)25-10-8-22(9-11-25,23-19(27)29-18(3)4)16-24-12-14-26(15-13-24)20(28)30-21(5,6)7/h17-18H,8-16H2,1-7H3,(H,23,27)
InChIKeySQVYWPXNKRMUDZ-UHFFFAOYSA-N
XLogP2.92
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 134505523) is tert-butyl 4-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate is CC(C)OC(=O)NC1(CN2CCN(C(=O)OC(C)(C)C)CC2)CCN(C(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is SQVYWPXNKRMUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O4/c1-17(2)25-10-8-22(9-11-25,23-19(27)29-18(3)4)16-24-12-14-26(15-13-24)20(28)30-21(5,6)7/h17-18H,8-16H2,1-7H3,(H,23,27).
What are the key properties of tert-butyl 4-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 426.60 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 134505523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).