methyl 4-(2,3-dihydro-1H-isoindole-4-carbonyl)piperazine-1-carboxylate

C15H19N3O3 — CID 163403218

IUPACmethyl 4-(2,3-dihydro-1H-isoindole-4-carbonyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2cccc3c2CNC3)CC1
InChIInChI=1S/C15H19N3O3/c1-21-15(20)18-7-5-17(6-8-18)14(19)12-4-2-3-11-9-16-10-13(11)12/h2-4,16H,5-10H2,1H3
InChIKeyMCOQYOUCMUDCST-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.81
Rot. Bonds1

About methyl 4-(2,3-dihydro-1H-isoindole-4-carbonyl)piperazine-1-carboxylate

methyl 4-(2,3-dihydro-1H-isoindole-4-carbonyl)piperazine-1-carboxylate (PubChem CID 163403218) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 4-(2,3-dihydro-1H-isoindole-4-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,3-dihydro-1H-isoindole-4-carbonyl)piperazine-1-carboxylate
PubChem CID163403218
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Namemethyl 4-(2,3-dihydro-1H-isoindole-4-carbonyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2cccc3c2CNC3)CC1
InChIInChI=1S/C15H19N3O3/c1-21-15(20)18-7-5-17(6-8-18)14(19)12-4-2-3-11-9-16-10-13(11)12/h2-4,16H,5-10H2,1H3
InChIKeyMCOQYOUCMUDCST-UHFFFAOYSA-N
XLogP0.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1H-isoindol-4-yl-[4-[1-(2-methoxyethoxy)ethenyl]piperazin-1-yl]methanone
CID 142475427
1-[4-(2,3-dihydro-1H-isoindole-4-carbonyl)piperazin-1-yl]-2-(dimethylamino)-3-phenylpropan-1-one
CID 167106668
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 104557845
methyl 4-(2,3-diethylbenzoyl)piperazine-1-carboxylate
CID 142475096
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
methyl 4-(2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110818263
N-hydroxy-2,3-dihydro-1H-isoindole-4-carboxamide;hydrochloride
CID 175813722
2,3-dihydro-1H-isoindole-4-carboxamide;hydrochloride
CID 162338352
methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate
CID 45074001
1-(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)piperidine-4-carboxamide
CID 104557882
methyl 4-[3-(3-methoxyphenyl)benzoyl]piperazine-1-carboxylate
CID 134801650
methyl 4-(2-methoxy-5-methylbenzoyl)piperazine-1-carboxylate
CID 110803244

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydro-1H-isoindole-4-carbonyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(2,3-dihydro-1H-isoindole-4-carbonyl)piperazine-1-carboxylate (CID 163403218) is methyl 4-(2,3-dihydro-1H-isoindole-4-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(2,3-dihydro-1H-isoindole-4-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(2,3-dihydro-1H-isoindole-4-carbonyl)piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)c2cccc3c2CNC3)CC1.
What is the InChIKey of methyl 4-(2,3-dihydro-1H-isoindole-4-carbonyl)piperazine-1-carboxylate?
The InChIKey is MCOQYOUCMUDCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-21-15(20)18-7-5-17(6-8-18)14(19)12-4-2-3-11-9-16-10-13(11)12/h2-4,16H,5-10H2,1H3.
What are the key properties of methyl 4-(2,3-dihydro-1H-isoindole-4-carbonyl)piperazine-1-carboxylate?
methyl 4-(2,3-dihydro-1H-isoindole-4-carbonyl)piperazine-1-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dihydro-1H-isoindole-4-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 163403218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).