benzyl (3R)-3-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethyl]piperazine-1-carboxylate

C22H25N3O4 — CID 91275032

IUPACbenzyl (3R)-3-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethyl]piperazine-1-carboxylate
SMILESO=C1OCc2cc(NCC[C@@H]3CN(C(=O)OCc4ccccc4)CCN3)ccc21
InChIInChI=1S/C22H25N3O4/c26-21-20-7-6-18(12-17(20)15-28-21)23-9-8-19-13-25(11-10-24-19)22(27)29-14-16-4-2-1-3-5-16/h1-7,12,19,23-24H,8-11,13-15H2/t19-/m1/s1
InChIKeyTXJAAKUDNHSJME-LJQANCHMSA-N
MW395.46 g/mol
LogP2.77
Rot. Bonds6

About benzyl (3R)-3-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethyl]piperazine-1-carboxylate

benzyl (3R)-3-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethyl]piperazine-1-carboxylate (PubChem CID 91275032) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is benzyl (3R)-3-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethyl]piperazine-1-carboxylate
PubChem CID91275032
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Namebenzyl (3R)-3-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethyl]piperazine-1-carboxylate
SMILESO=C1OCc2cc(NCC[C@@H]3CN(C(=O)OCc4ccccc4)CCN3)ccc21
InChIInChI=1S/C22H25N3O4/c26-21-20-7-6-18(12-17(20)15-28-21)23-9-8-19-13-25(11-10-24-19)22(27)29-14-16-4-2-1-3-5-16/h1-7,12,19,23-24H,8-11,13-15H2/t19-/m1/s1
InChIKeyTXJAAKUDNHSJME-LJQANCHMSA-N
XLogP2.77
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate
CID 91596290
benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate
CID 91207665
benzyl 3-benzylpiperazine-1-carboxylate;hydrochloride
CID 75088473
benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate;dihydrochloride
CID 140537846
benzyl (3R)-3-[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]ethyl]piperazine-1-carboxylate
CID 91313946
benzyl (3R)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072616
benzyl 3-(cyclopropyloxymethyl)piperazine-1-carboxylate
CID 175550665
benzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate
CID 91537627
benzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate
CID 91254169
benzyl (3R)-3-[2-(3-fluoro-4-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate
CID 91409974
benzyl (3R)-3-[2-(4-fluoro-3-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate
CID 90712057
1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072570

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethyl]piperazine-1-carboxylate (CID 91275032) is benzyl (3R)-3-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethyl]piperazine-1-carboxylate is O=C1OCc2cc(NCC[C@@H]3CN(C(=O)OCc4ccccc4)CCN3)ccc21.
What is the InChIKey of benzyl (3R)-3-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethyl]piperazine-1-carboxylate?
The InChIKey is TXJAAKUDNHSJME-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O4/c26-21-20-7-6-18(12-17(20)15-28-21)23-9-8-19-13-25(11-10-24-19)22(27)29-14-16-4-2-1-3-5-16/h1-7,12,19,23-24H,8-11,13-15H2/t19-/m1/s1.
What are the key properties of benzyl (3R)-3-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethyl]piperazine-1-carboxylate?
benzyl (3R)-3-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethyl]piperazine-1-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 91275032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).