methyl (3S,4R)-3-methyl-1-[(3-pyrrol-1-ylphenyl)carbamoyl]piperidine-4-carboxylate

C19H23N3O3 — CID 100691228

IUPACmethyl (3S,4R)-3-methyl-1-[(3-pyrrol-1-ylphenyl)carbamoyl]piperidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)Nc2cccc(-n3cccc3)c2)C[C@H]1C
InChIInChI=1S/C19H23N3O3/c1-14-13-22(11-8-17(14)18(23)25-2)19(24)20-15-6-5-7-16(12-15)21-9-3-4-10-21/h3-7,9-10,12,14,17H,8,11,13H2,1-2H3,(H,20,24)/t14-,17-/m1/s1
InChIKeyLUMXCHZOZCZGNN-RHSMWYFYSA-N
MW341.41 g/mol
LogP3.14
Rot. Bonds3

About methyl (3S,4R)-3-methyl-1-[(3-pyrrol-1-ylphenyl)carbamoyl]piperidine-4-carboxylate

methyl (3S,4R)-3-methyl-1-[(3-pyrrol-1-ylphenyl)carbamoyl]piperidine-4-carboxylate (PubChem CID 100691228) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl (3S,4R)-3-methyl-1-[(3-pyrrol-1-ylphenyl)carbamoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-3-methyl-1-[(3-pyrrol-1-ylphenyl)carbamoyl]piperidine-4-carboxylate
PubChem CID100691228
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Namemethyl (3S,4R)-3-methyl-1-[(3-pyrrol-1-ylphenyl)carbamoyl]piperidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)Nc2cccc(-n3cccc3)c2)C[C@H]1C
InChIInChI=1S/C19H23N3O3/c1-14-13-22(11-8-17(14)18(23)25-2)19(24)20-15-6-5-7-16(12-15)21-9-3-4-10-21/h3-7,9-10,12,14,17H,8,11,13H2,1-2H3,(H,20,24)/t14-,17-/m1/s1
InChIKeyLUMXCHZOZCZGNN-RHSMWYFYSA-N
XLogP3.14
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-pyrrol-1-ylphenyl)azocane-1-carboxamide
CID 56584263
4-pyrrolidin-1-ylsulfonyl-N-(3-pyrrol-1-ylphenyl)piperidine-1-carboxamide
CID 166180121
4-(3-methylphenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide
CID 56505268
2,2-dimethyl-1-oxo-N-(3-pyrrol-1-ylphenyl)-1,4-thiazinane-4-carboxamide
CID 91659534
3-hydroxy-N-(3-methoxyphenyl)-4-methylpiperidine-1-carboxamide
CID 103896298
(3R)-3-hydroxy-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63362733
2-methyl-N-(3-pyrrol-1-ylphenyl)pyrrolidine-3-carboxamide
CID 79388429
3-methyl-N-(3-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 102778230
(3R)-3-methyl-N-(3-pyrazol-1-ylphenyl)piperidine-1-carboxamide
CID 94190145
N-[3-(aminomethyl)phenyl]-3-methoxy-4-methylpiperidine-1-carboxamide
CID 102961731
(2S)-2-methoxy-N-(3-pyrrol-1-ylphenyl)propanamide
CID 95287186
N-(3-acetylphenyl)-3-hydroxy-4-methylpiperidine-1-carboxamide
CID 103896288

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-3-methyl-1-[(3-pyrrol-1-ylphenyl)carbamoyl]piperidine-4-carboxylate?
The IUPAC name of methyl (3S,4R)-3-methyl-1-[(3-pyrrol-1-ylphenyl)carbamoyl]piperidine-4-carboxylate (CID 100691228) is methyl (3S,4R)-3-methyl-1-[(3-pyrrol-1-ylphenyl)carbamoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl (3S,4R)-3-methyl-1-[(3-pyrrol-1-ylphenyl)carbamoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl (3S,4R)-3-methyl-1-[(3-pyrrol-1-ylphenyl)carbamoyl]piperidine-4-carboxylate is COC(=O)[C@@H]1CCN(C(=O)Nc2cccc(-n3cccc3)c2)C[C@H]1C.
What is the InChIKey of methyl (3S,4R)-3-methyl-1-[(3-pyrrol-1-ylphenyl)carbamoyl]piperidine-4-carboxylate?
The InChIKey is LUMXCHZOZCZGNN-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-14-13-22(11-8-17(14)18(23)25-2)19(24)20-15-6-5-7-16(12-15)21-9-3-4-10-21/h3-7,9-10,12,14,17H,8,11,13H2,1-2H3,(H,20,24)/t14-,17-/m1/s1.
What are the key properties of methyl (3S,4R)-3-methyl-1-[(3-pyrrol-1-ylphenyl)carbamoyl]piperidine-4-carboxylate?
methyl (3S,4R)-3-methyl-1-[(3-pyrrol-1-ylphenyl)carbamoyl]piperidine-4-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-3-methyl-1-[(3-pyrrol-1-ylphenyl)carbamoyl]piperidine-4-carboxylate is sourced from PubChem (CID 100691228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).