tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxo-3-piperidin-1-ylpropan-2-yl]carbamate

C23H43N5O3 — CID 23540252

IUPACtert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxo-3-piperidin-1-ylpropan-2-yl]carbamate
SMILESCN1CCC(N2CCN(C(=O)[C@@H](CN3CCCCC3)NC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C23H43N5O3/c1-23(2,3)31-22(30)24-20(18-26-10-6-5-7-11-26)21(29)28-16-14-27(15-17-28)19-8-12-25(4)13-9-19/h19-20H,5-18H2,1-4H3,(H,24,30)/t20-/m1/s1
InChIKeyTWDRXXZUIKITMA-HXUWFJFHSA-N
MW437.63 g/mol
LogP1.60
Rot. Bonds5

About tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxo-3-piperidin-1-ylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxo-3-piperidin-1-ylpropan-2-yl]carbamate (PubChem CID 23540252) has the molecular formula C23H43N5O3 and a molecular weight of 437.63 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxo-3-piperidin-1-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxo-3-piperidin-1-ylpropan-2-yl]carbamate
PubChem CID23540252
Molecular FormulaC23H43N5O3
Molecular Weight437.63 g/mol
Exact Mass437.34
IUPAC Nametert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxo-3-piperidin-1-ylpropan-2-yl]carbamate
SMILESCN1CCC(N2CCN(C(=O)[C@@H](CN3CCCCC3)NC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C23H43N5O3/c1-23(2,3)31-22(30)24-20(18-26-10-6-5-7-11-26)21(29)28-16-14-27(15-17-28)19-8-12-25(4)13-9-19/h19-20H,5-18H2,1-4H3,(H,24,30)/t20-/m1/s1
InChIKeyTWDRXXZUIKITMA-HXUWFJFHSA-N
XLogP1.60
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxo-3-piperidin-1-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxo-3-piperidin-1-ylpropan-2-yl]carbamate (CID 23540252) is tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxo-3-piperidin-1-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxo-3-piperidin-1-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxo-3-piperidin-1-ylpropan-2-yl]carbamate is CN1CCC(N2CCN(C(=O)[C@@H](CN3CCCCC3)NC(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxo-3-piperidin-1-ylpropan-2-yl]carbamate?
The InChIKey is TWDRXXZUIKITMA-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H43N5O3/c1-23(2,3)31-22(30)24-20(18-26-10-6-5-7-11-26)21(29)28-16-14-27(15-17-28)19-8-12-25(4)13-9-19/h19-20H,5-18H2,1-4H3,(H,24,30)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxo-3-piperidin-1-ylpropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxo-3-piperidin-1-ylpropan-2-yl]carbamate has a molecular weight of 437.63 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxo-3-piperidin-1-ylpropan-2-yl]carbamate is sourced from PubChem (CID 23540252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).