methyl 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate

C19H27N3O3 — CID 110754503

IUPACmethyl 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1C(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C19H27N3O3/c1-14-6-4-7-16(15(14)2)20-10-12-21(13-11-20)18(23)17-8-5-9-22(17)19(24)25-3/h4,6-7,17H,5,8-13H2,1-3H3
InChIKeyUTBULKQCYYAJMA-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.18
Rot. Bonds2

About methyl 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate

methyl 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 110754503) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID110754503
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Namemethyl 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1C(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C19H27N3O3/c1-14-6-4-7-16(15(14)2)20-10-12-21(13-11-20)18(23)17-8-5-9-22(17)19(24)25-3/h4,6-7,17H,5,8-13H2,1-3H3
InChIKeyUTBULKQCYYAJMA-UHFFFAOYSA-N
XLogP2.18
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 753081
[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 109131851
methyl 2-(4-phenylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 134793006
N-(cyclopentylmethyl)-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 108902650
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(thiolan-2-yl)methanone
CID 110854393
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 93266197
methyl (2R)-2-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 44550100
N-(cyclopropylmethyl)-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 25349553
N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carboxamide;hydrochloride
CID 108868301
N-tert-butyl-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxamide
CID 109139052
[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 20911317
(5R)-1-(benzenesulfonyl)-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 92751777

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate (CID 110754503) is methyl 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate is COC(=O)N1CCCC1C(=O)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of methyl 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is UTBULKQCYYAJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14-6-4-7-16(15(14)2)20-10-12-21(13-11-20)18(23)17-8-5-9-22(17)19(24)25-3/h4,6-7,17H,5,8-13H2,1-3H3.
What are the key properties of methyl 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
methyl 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 110754503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).