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

C22H41N5O4 — CID 23540253

IUPACtert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate
SMILESCN1CCC(N2CCN(C(=O)[C@@H](CN3CCOCC3)NC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C22H41N5O4/c1-22(2,3)31-21(29)23-19(17-25-13-15-30-16-14-25)20(28)27-11-9-26(10-12-27)18-5-7-24(4)8-6-18/h18-19H,5-17H2,1-4H3,(H,23,29)/t19-/m1/s1
InChIKeyBFQBHDRUNOTXBE-LJQANCHMSA-N
MW439.60 g/mol
LogP0.45
Rot. Bonds5

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

tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate (PubChem CID 23540253) has the molecular formula C22H41N5O4 and a molecular weight of 439.60 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate
PubChem CID23540253
Molecular FormulaC22H41N5O4
Molecular Weight439.60 g/mol
Exact Mass439.32
IUPAC Nametert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate
SMILESCN1CCC(N2CCN(C(=O)[C@@H](CN3CCOCC3)NC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C22H41N5O4/c1-22(2,3)31-21(29)23-19(17-25-13-15-30-16-14-25)20(28)27-11-9-26(10-12-27)18-5-7-24(4)8-6-18/h18-19H,5-17H2,1-4H3,(H,23,29)/t19-/m1/s1
InChIKeyBFQBHDRUNOTXBE-LJQANCHMSA-N
XLogP0.45
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate (CID 23540253) is tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate is CN1CCC(N2CCN(C(=O)[C@@H](CN3CCOCC3)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]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is BFQBHDRUNOTXBE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H41N5O4/c1-22(2,3)31-21(29)23-19(17-25-13-15-30-16-14-25)20(28)27-11-9-26(10-12-27)18-5-7-24(4)8-6-18/h18-19H,5-17H2,1-4H3,(H,23,29)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 439.60 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 23540253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).