tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate

C24H44N4O3 — CID 21060569

IUPACtert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCN1CCC(N2CCN(C(=O)[C@@H](CC3CCCCC3)NC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C24H44N4O3/c1-24(2,3)31-23(30)25-21(18-19-8-6-5-7-9-19)22(29)28-16-14-27(15-17-28)20-10-12-26(4)13-11-20/h19-21H,5-18H2,1-4H3,(H,25,30)/t21-/m1/s1
InChIKeyGLHVULXZIOYJAA-OAQYLSRUSA-N
MW436.64 g/mol
LogP3.09
Rot. Bonds5

About tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 21060569) has the molecular formula C24H44N4O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID21060569
Molecular FormulaC24H44N4O3
Molecular Weight436.64 g/mol
Exact Mass436.34
IUPAC Nametert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCN1CCC(N2CCN(C(=O)[C@@H](CC3CCCCC3)NC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C24H44N4O3/c1-24(2,3)31-23(30)25-21(18-19-8-6-5-7-9-19)22(29)28-16-14-27(15-17-28)20-10-12-26(4)13-11-20/h19-21H,5-18H2,1-4H3,(H,25,30)/t21-/m1/s1
InChIKeyGLHVULXZIOYJAA-OAQYLSRUSA-N
XLogP3.09
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.64
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 21060569) is tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate is CN1CCC(N2CCN(C(=O)[C@@H](CC3CCCCC3)NC(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is GLHVULXZIOYJAA-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H44N4O3/c1-24(2,3)31-23(30)25-21(18-19-8-6-5-7-9-19)22(29)28-16-14-27(15-17-28)20-10-12-26(4)13-11-20/h19-21H,5-18H2,1-4H3,(H,25,30)/t21-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 436.64 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 21060569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).