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

C25H45N3O3 — CID 21060570

IUPACtert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCN1CCC(C2CCN(C(=O)[C@@H](CC3CCCCC3)NC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C25H45N3O3/c1-25(2,3)31-24(30)26-22(18-19-8-6-5-7-9-19)23(29)28-16-12-21(13-17-28)20-10-14-27(4)15-11-20/h19-22H,5-18H2,1-4H3,(H,26,30)/t22-/m1/s1
InChIKeyNUZUKFVFNOQKFF-JOCHJYFZSA-N
MW435.65 g/mol
LogP4.43
Rot. Bonds5

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

tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 21060570) has the molecular formula C25H45N3O3 and a molecular weight of 435.65 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID21060570
Molecular FormulaC25H45N3O3
Molecular Weight435.65 g/mol
Exact Mass435.35
IUPAC Nametert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCN1CCC(C2CCN(C(=O)[C@@H](CC3CCCCC3)NC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C25H45N3O3/c1-25(2,3)31-24(30)26-22(18-19-8-6-5-7-9-19)23(29)28-16-12-21(13-17-28)20-10-14-27(4)15-11-20/h19-22H,5-18H2,1-4H3,(H,26,30)/t22-/m1/s1
InChIKeyNUZUKFVFNOQKFF-JOCHJYFZSA-N
XLogP4.43
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.65
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 21060570) is tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperidin-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)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate is CN1CCC(C2CCN(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)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is NUZUKFVFNOQKFF-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H45N3O3/c1-25(2,3)31-24(30)26-22(18-19-8-6-5-7-9-19)23(29)28-16-12-21(13-17-28)20-10-14-27(4)15-11-20/h19-22H,5-18H2,1-4H3,(H,26,30)/t22-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 435.65 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 21060570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).