[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylate

C25H31N3O6 — CID 51962013

IUPAC[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)C2CCN(C(=O)Nc3cccc(C)c3)CC2)c1C
InChIInChI=1S/C25H31N3O6/c1-14-7-6-8-19(13-14)27-25(32)28-11-9-18(10-12-28)23(30)34-17(4)22(29)21-15(2)20(16(3)26-21)24(31)33-5/h6-8,13,17-18,26H,9-12H2,1-5H3,(H,27,32)/t17-/m1/s1
InChIKeyJBLWNZGXZYLYRD-QGZVFWFLSA-N
MW469.54 g/mol
LogP3.79
Rot. Bonds6

About [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylate

[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylate (PubChem CID 51962013) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylate
PubChem CID51962013
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)C2CCN(C(=O)Nc3cccc(C)c3)CC2)c1C
InChIInChI=1S/C25H31N3O6/c1-14-7-6-8-19(13-14)27-25(32)28-11-9-18(10-12-28)23(30)34-17(4)22(29)21-15(2)20(16(3)26-21)24(31)33-5/h6-8,13,17-18,26H,9-12H2,1-5H3,(H,27,32)/t17-/m1/s1
InChIKeyJBLWNZGXZYLYRD-QGZVFWFLSA-N
XLogP3.79
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 41080814
[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 40927541
1-N,4-N-bis(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 3222755
1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16772166
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836674
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836618
1-N-(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 16645831
(1-anilino-1-oxopropan-2-yl) 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320775
4-N-methyl-1-N-(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 84531623
methyl 2,4-dimethyl-5-[(2S)-2-[2-[(3-methylbenzoyl)amino]acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 9363970
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836659
methyl 5-[(2R)-2-(3,5-dimethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8536159

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylate?
The IUPAC name of [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylate (CID 51962013) is [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylate.
What is the SMILES notation for [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylate?
The canonical SMILES for [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)C2CCN(C(=O)Nc3cccc(C)c3)CC2)c1C.
What is the InChIKey of [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylate?
The InChIKey is JBLWNZGXZYLYRD-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-14-7-6-8-19(13-14)27-25(32)28-11-9-18(10-12-28)23(30)34-17(4)22(29)21-15(2)20(16(3)26-21)24(31)33-5/h6-8,13,17-18,26H,9-12H2,1-5H3,(H,27,32)/t17-/m1/s1.
What are the key properties of [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylate?
[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylate is sourced from PubChem (CID 51962013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).