benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate

C18H21N3O2 — CID 110709124

IUPACbenzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C18H21N3O2/c22-18(23-15-16-5-2-1-3-6-16)21-11-9-20(10-12-21)14-17-7-4-8-19-13-17/h1-8,13H,9-12,14-15H2
InChIKeyQRKIAAVHIAJJFP-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.54
Rot. Bonds4

About benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate

benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate (PubChem CID 110709124) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
PubChem CID110709124
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Namebenzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C18H21N3O2/c22-18(23-15-16-5-2-1-3-6-16)21-11-9-20(10-12-21)14-17-7-4-8-19-13-17/h1-8,13H,9-12,14-15H2
InChIKeyQRKIAAVHIAJJFP-UHFFFAOYSA-N
XLogP2.54
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate
CID 58417900
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 68949809
2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70721631
benzyl aziridine-1-carboxylate;silane
CID 158496499
(E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid
CID 60949229
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
(2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572564
benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate
CID 66853352
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110798888

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate (CID 110709124) is benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate?
The InChIKey is QRKIAAVHIAJJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-18(23-15-16-5-2-1-3-6-16)21-11-9-20(10-12-21)14-17-7-4-8-19-13-17/h1-8,13H,9-12,14-15H2.
What are the key properties of benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate?
benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 110709124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).