benzyl 4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]benzoate

C19H22N2O3 — CID 134413903

IUPACbenzyl 4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]benzoate
SMILESO=C(OCc1ccccc1)c1ccc(N2CCN[C@H](CO)C2)cc1
InChIInChI=1S/C19H22N2O3/c22-13-17-12-21(11-10-20-17)18-8-6-16(7-9-18)19(23)24-14-15-4-2-1-3-5-15/h1-9,17,20,22H,10-14H2/t17-/m0/s1
InChIKeyISOAOVXJHMWUSC-KRWDZBQOSA-N
MW326.40 g/mol
LogP1.81
Rot. Bonds5

About benzyl 4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]benzoate

benzyl 4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]benzoate (PubChem CID 134413903) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is benzyl 4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]benzoate
PubChem CID134413903
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namebenzyl 4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]benzoate
SMILESO=C(OCc1ccccc1)c1ccc(N2CCN[C@H](CO)C2)cc1
InChIInChI=1S/C19H22N2O3/c22-13-17-12-21(11-10-20-17)18-8-6-16(7-9-18)19(23)24-14-15-4-2-1-3-5-15/h1-9,17,20,22H,10-14H2/t17-/m0/s1
InChIKeyISOAOVXJHMWUSC-KRWDZBQOSA-N
XLogP1.81
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate
CID 101373443
benzyl 4-[2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoate
CID 163267927
ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate
CID 70155537
benzyl 3-amino-4-piperazin-1-ylbenzoate
CID 174469853
benzyl benzoate
CID 2345
benzyl 3-benzylpiperazine-1-carboxylate;hydrochloride
CID 75088473
methyl 4-(3-butylpiperazin-1-yl)benzoate
CID 44828984
methyl 3-[(3R)-3-benzylpiperazin-1-yl]benzoate
CID 45072864
(4-phenylpiperazin-2-yl)methanamine;trihydrochloride
CID 138393713
benzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate
CID 86321634
methyl 4-(3-fluoropiperazin-1-yl)benzoate
CID 174491118
benzyl (3R)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072616

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]benzoate?
The IUPAC name of benzyl 4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]benzoate (CID 134413903) is benzyl 4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]benzoate.
What is the SMILES notation for benzyl 4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]benzoate?
The canonical SMILES for benzyl 4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]benzoate is O=C(OCc1ccccc1)c1ccc(N2CCN[C@H](CO)C2)cc1.
What is the InChIKey of benzyl 4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]benzoate?
The InChIKey is ISOAOVXJHMWUSC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O3/c22-13-17-12-21(11-10-20-17)18-8-6-16(7-9-18)19(23)24-14-15-4-2-1-3-5-15/h1-9,17,20,22H,10-14H2/t17-/m0/s1.
What are the key properties of benzyl 4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]benzoate?
benzyl 4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]benzoate has a molecular weight of 326.40 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 134413903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).