methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate

C21H28N2O4 — CID 47027047

IUPACmethyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C2CCCN(C(=O)c3ccc(C)cc3)C2)CC1
InChIInChI=1S/C21H28N2O4/c1-15-5-7-16(8-6-15)19(24)23-11-3-4-18(14-23)20(25)22-12-9-17(10-13-22)21(26)27-2/h5-8,17-18H,3-4,9-14H2,1-2H3
InChIKeyMQPDEWNIXNOUDT-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.26
Rot. Bonds3

About methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate

methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 47027047) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate
PubChem CID47027047
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namemethyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C2CCCN(C(=O)c3ccc(C)cc3)C2)CC1
InChIInChI=1S/C21H28N2O4/c1-15-5-7-16(8-6-15)19(24)23-11-3-4-18(14-23)20(25)22-12-9-17(10-13-22)21(26)27-2/h5-8,17-18H,3-4,9-14H2,1-2H3
InChIKeyMQPDEWNIXNOUDT-UHFFFAOYSA-N
XLogP2.26
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
[4-(methylamino)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 119563251
(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136477
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
CID 119412708
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
cyclohexyl-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797446
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
CID 120815084
methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 56593212
cyclohexyl-[4-(4-methylbenzoyl)piperazin-1-yl]methanone
CID 110346969
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 120656131
methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate
CID 47340248
methyl (3S)-1-(4-cyanobenzoyl)piperidine-3-carboxylate
CID 78919442

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate (CID 47027047) is methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)C2CCCN(C(=O)c3ccc(C)cc3)C2)CC1.
What is the InChIKey of methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is MQPDEWNIXNOUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-15-5-7-16(8-6-15)19(24)23-11-3-4-18(14-23)20(25)22-12-9-17(10-13-22)21(26)27-2/h5-8,17-18H,3-4,9-14H2,1-2H3.
What are the key properties of methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate?
methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 47027047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).