benzyl 4-[(2S)-1-(4-methylpyrazol-1-yl)-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate

C23H33N5O3 — CID 156856746

IUPACbenzyl 4-[(2S)-1-(4-methylpyrazol-1-yl)-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate
SMILESCc1cnn(C[C@H](CN2CCOCC2)N2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C23H33N5O3/c1-20-15-24-28(16-20)18-22(17-25-11-13-30-14-12-25)26-7-9-27(10-8-26)23(29)31-19-21-5-3-2-4-6-21/h2-6,15-16,22H,7-14,17-19H2,1H3/t22-/m0/s1
InChIKeyCAYGBTBGGYZPLZ-QFIPXVFZSA-N
MW427.55 g/mol
LogP1.85
Rot. Bonds7

About benzyl 4-[(2S)-1-(4-methylpyrazol-1-yl)-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate

benzyl 4-[(2S)-1-(4-methylpyrazol-1-yl)-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate (PubChem CID 156856746) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is benzyl 4-[(2S)-1-(4-methylpyrazol-1-yl)-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(2S)-1-(4-methylpyrazol-1-yl)-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate
PubChem CID156856746
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Namebenzyl 4-[(2S)-1-(4-methylpyrazol-1-yl)-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate
SMILESCc1cnn(C[C@H](CN2CCOCC2)N2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C23H33N5O3/c1-20-15-24-28(16-20)18-22(17-25-11-13-30-14-12-25)26-7-9-27(10-8-26)23(29)31-19-21-5-3-2-4-6-21/h2-6,15-16,22H,7-14,17-19H2,1H3/t22-/m0/s1
InChIKeyCAYGBTBGGYZPLZ-QFIPXVFZSA-N
XLogP1.85
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 4-[(2S)-1-hydroxy-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate
CID 156856661
benzyl 4-[(2S)-1-morpholin-4-yl-3-(2-oxopiperidin-1-yl)propan-2-yl]piperazine-1-carboxylate
CID 156856737
benzyl 4-[(2S)-1-azido-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate
CID 156856720
benzyl 2-(4-methylpyrazol-1-yl)acetate
CID 121256178
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546
benzyl 4-[1-(2-morpholin-4-ylethyl)-6-oxopyridazin-3-yl]piperazine-1-carboxylate
CID 70929123
benzyl 4-(2,3-dihydroxypropyl)piperazine-1-carboxylate
CID 166610780
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate
CID 90862168
benzyl 4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxylate
CID 110645892
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2S)-1-(4-methylpyrazol-1-yl)-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(2S)-1-(4-methylpyrazol-1-yl)-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate (CID 156856746) is benzyl 4-[(2S)-1-(4-methylpyrazol-1-yl)-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(2S)-1-(4-methylpyrazol-1-yl)-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(2S)-1-(4-methylpyrazol-1-yl)-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate is Cc1cnn(C[C@H](CN2CCOCC2)N2CCN(C(=O)OCc3ccccc3)CC2)c1.
What is the InChIKey of benzyl 4-[(2S)-1-(4-methylpyrazol-1-yl)-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate?
The InChIKey is CAYGBTBGGYZPLZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-20-15-24-28(16-20)18-22(17-25-11-13-30-14-12-25)26-7-9-27(10-8-26)23(29)31-19-21-5-3-2-4-6-21/h2-6,15-16,22H,7-14,17-19H2,1H3/t22-/m0/s1.
What are the key properties of benzyl 4-[(2S)-1-(4-methylpyrazol-1-yl)-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate?
benzyl 4-[(2S)-1-(4-methylpyrazol-1-yl)-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2S)-1-(4-methylpyrazol-1-yl)-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156856746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).