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

C20H38N4O4 — CID 134435022

IUPACtert-butyl 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)CC2)CCN(C)CC1
InChIInChI=1S/C20H38N4O4/c1-16(2)27-17(25)21-20(7-9-22(6)10-8-20)15-23-11-13-24(14-12-23)18(26)28-19(3,4)5/h16H,7-15H2,1-6H3,(H,21,25)
InChIKeyNRJIOHPVZKNYQO-UHFFFAOYSA-N
MW398.55 g/mol
LogP2.14
Rot. Bonds4

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

tert-butyl 4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 134435022) has the molecular formula C20H38N4O4 and a molecular weight of 398.55 g/mol. Its IUPAC name is tert-butyl 4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID134435022
Molecular FormulaC20H38N4O4
Molecular Weight398.55 g/mol
Exact Mass398.29
IUPAC Nametert-butyl 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)CC2)CCN(C)CC1
InChIInChI=1S/C20H38N4O4/c1-16(2)27-17(25)21-20(7-9-22(6)10-8-20)15-23-11-13-24(14-12-23)18(26)28-19(3,4)5/h16H,7-15H2,1-6H3,(H,21,25)
InChIKeyNRJIOHPVZKNYQO-UHFFFAOYSA-N
XLogP2.14
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.14
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-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 134435022) is tert-butyl 4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 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)CC2)CCN(C)CC1.
What is the InChIKey of tert-butyl 4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is NRJIOHPVZKNYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O4/c1-16(2)27-17(25)21-20(7-9-22(6)10-8-20)15-23-11-13-24(14-12-23)18(26)28-19(3,4)5/h16H,7-15H2,1-6H3,(H,21,25).
What are the key properties of tert-butyl 4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 398.55 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 134435022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).