methyl 3-[[1-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperidin-4-yl]amino]benzoate

C20H29N3O3 — CID 120639587

IUPACmethyl 3-[[1-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(NC2CCN(C(=O)[C@H]3CCN[C@@H](C)C3)CC2)c1
InChIInChI=1S/C20H29N3O3/c1-14-12-15(6-9-21-14)19(24)23-10-7-17(8-11-23)22-18-5-3-4-16(13-18)20(25)26-2/h3-5,13-15,17,21-22H,6-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyFZHZVUDWGQPRMA-GJZGRUSLSA-N
MW359.47 g/mol
LogP2.26
Rot. Bonds4

About methyl 3-[[1-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperidin-4-yl]amino]benzoate

methyl 3-[[1-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperidin-4-yl]amino]benzoate (PubChem CID 120639587) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is methyl 3-[[1-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperidin-4-yl]amino]benzoate
PubChem CID120639587
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Namemethyl 3-[[1-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(NC2CCN(C(=O)[C@H]3CCN[C@@H](C)C3)CC2)c1
InChIInChI=1S/C20H29N3O3/c1-14-12-15(6-9-21-14)19(24)23-10-7-17(8-11-23)22-18-5-3-4-16(13-18)20(25)26-2/h3-5,13-15,17,21-22H,6-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyFZHZVUDWGQPRMA-GJZGRUSLSA-N
XLogP2.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[1-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[1-(2-oxaspiro[3.3]heptane-6-carbonyl)piperidin-4-yl]amino]benzoate
CID 155961221
[4-(4-methoxybenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120620656
[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120625408
methyl 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoate
CID 113078439
[4-(4-methylphenoxy)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120622997
(2S,4S)-2-methyl-N-[3-(piperidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 120624438
azepan-1-yl-(2-methylpiperidin-4-yl)methanone
CID 106738508
(2S,4S)-2-methyl-N-[3-(piperidine-1-carbonyl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 120624437
methyl 4-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate
CID 120616157
1-cyclohexyl-3-[1-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperidin-4-yl]urea
CID 120625762
methyl 3-[[2-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109132315
methyl 3-[[2-(4-acetylpiperazine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109134760

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[1-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperidin-4-yl]amino]benzoate (CID 120639587) is methyl 3-[[1-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[1-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[1-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperidin-4-yl]amino]benzoate is COC(=O)c1cccc(NC2CCN(C(=O)[C@H]3CCN[C@@H](C)C3)CC2)c1.
What is the InChIKey of methyl 3-[[1-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperidin-4-yl]amino]benzoate?
The InChIKey is FZHZVUDWGQPRMA-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-14-12-15(6-9-21-14)19(24)23-10-7-17(8-11-23)22-18-5-3-4-16(13-18)20(25)26-2/h3-5,13-15,17,21-22H,6-12H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of methyl 3-[[1-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperidin-4-yl]amino]benzoate?
methyl 3-[[1-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperidin-4-yl]amino]benzoate has a molecular weight of 359.47 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperidin-4-yl]amino]benzoate is sourced from PubChem (CID 120639587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).