ethyl 2,4-dimethyl-5-[(3R)-3-(2-phenylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

C24H31N3O4 — CID 97043466

IUPACethyl 2,4-dimethyl-5-[(3R)-3-(2-phenylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@@H](C(=O)NCCc3ccccc3)C2)c1C
InChIInChI=1S/C24H31N3O4/c1-4-31-24(30)20-16(2)21(26-17(20)3)23(29)27-14-8-11-19(15-27)22(28)25-13-12-18-9-6-5-7-10-18/h5-7,9-10,19,26H,4,8,11-15H2,1-3H3,(H,25,28)/t19-/m1/s1
InChIKeyOJRKFSYBMWLURV-LJQANCHMSA-N
MW425.53 g/mol
LogP3.02
Rot. Bonds7

About ethyl 2,4-dimethyl-5-[(3R)-3-(2-phenylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(3R)-3-(2-phenylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 97043466) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(3R)-3-(2-phenylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(3R)-3-(2-phenylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID97043466
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Nameethyl 2,4-dimethyl-5-[(3R)-3-(2-phenylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@@H](C(=O)NCCc3ccccc3)C2)c1C
InChIInChI=1S/C24H31N3O4/c1-4-31-24(30)20-16(2)21(26-17(20)3)23(29)27-14-8-11-19(15-27)22(28)25-13-12-18-9-6-5-7-10-18/h5-7,9-10,19,26H,4,8,11-15H2,1-3H3,(H,25,28)/t19-/m1/s1
InChIKeyOJRKFSYBMWLURV-LJQANCHMSA-N
XLogP3.02
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,4-dimethyl-5-[(3S)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043499
ethyl 5-[(3R)-3-[(3-methoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043472
ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 94082978
ethyl 2,4-dimethyl-5-[(3R)-3-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043480
methyl 5-[(3S)-3-(butylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 94368543
ethyl 2,4-dimethyl-5-[(3R)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043502
methyl 5-[(3R)-3-(2-methoxyethylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065617
methyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 53067425
methyl 2,4-dimethyl-5-[(3R)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043583
methyl 5-[(3R)-3-[(3-methoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043542
methyl 5-[3-[(3-methoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53067429
methyl 5-[(3S)-3-[(4-ethoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043576

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(3R)-3-(2-phenylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(3R)-3-(2-phenylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 97043466) is ethyl 2,4-dimethyl-5-[(3R)-3-(2-phenylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(3R)-3-(2-phenylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(3R)-3-(2-phenylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@@H](C(=O)NCCc3ccccc3)C2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(3R)-3-(2-phenylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is OJRKFSYBMWLURV-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-4-31-24(30)20-16(2)21(26-17(20)3)23(29)27-14-8-11-19(15-27)22(28)25-13-12-18-9-6-5-7-10-18/h5-7,9-10,19,26H,4,8,11-15H2,1-3H3,(H,25,28)/t19-/m1/s1.
What are the key properties of ethyl 2,4-dimethyl-5-[(3R)-3-(2-phenylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(3R)-3-(2-phenylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(3R)-3-(2-phenylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 97043466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).