tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate

C20H37N3O4 — CID 23540168

IUPACtert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C2CCN(C)CC2)CC1
InChIInChI=1S/C20H37N3O4/c1-14(24)17(21-19(26)27-20(2,3)4)18(25)23-12-8-16(9-13-23)15-6-10-22(5)11-7-15/h14-17,24H,6-13H2,1-5H3,(H,21,26)/t14-,17-/m1/s1
InChIKeyWOCFKJTUMYWXKY-RHSMWYFYSA-N
MW383.53 g/mol
LogP1.84
Rot. Bonds4

About tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 23540168) has the molecular formula C20H37N3O4 and a molecular weight of 383.53 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID23540168
Molecular FormulaC20H37N3O4
Molecular Weight383.53 g/mol
Exact Mass383.28
IUPAC Nametert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C2CCN(C)CC2)CC1
InChIInChI=1S/C20H37N3O4/c1-14(24)17(21-19(26)27-20(2,3)4)18(25)23-12-8-16(9-13-23)15-6-10-22(5)11-7-15/h14-17,24H,6-13H2,1-5H3,(H,21,26)/t14-,17-/m1/s1
InChIKeyWOCFKJTUMYWXKY-RHSMWYFYSA-N
XLogP1.84
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 23540168) is tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate is C[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C2CCN(C)CC2)CC1.
What is the InChIKey of tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is WOCFKJTUMYWXKY-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H37N3O4/c1-14(24)17(21-19(26)27-20(2,3)4)18(25)23-12-8-16(9-13-23)15-6-10-22(5)11-7-15/h14-17,24H,6-13H2,1-5H3,(H,21,26)/t14-,17-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 383.53 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 23540168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).