[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate

C25H31N3O6 — CID 41080814

IUPAC[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)c1C
InChIInChI=1S/C25H31N3O6/c1-5-33-24(31)20-15(2)21(26-16(20)3)22(29)17(4)34-23(30)18-11-13-28(14-12-18)25(32)27-19-9-7-6-8-10-19/h6-10,17-18,26H,5,11-14H2,1-4H3,(H,27,32)/t17-/m1/s1
InChIKeyXVDQRFADKAPASU-QGZVFWFLSA-N
MW469.54 g/mol
LogP3.87
Rot. Bonds7

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

[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate (PubChem CID 41080814) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
PubChem CID41080814
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)c1C
InChIInChI=1S/C25H31N3O6/c1-5-33-24(31)20-15(2)21(26-16(20)3)22(29)17(4)34-23(30)18-11-13-28(14-12-18)25(32)27-19-9-7-6-8-10-19/h6-10,17-18,26H,5,11-14H2,1-4H3,(H,27,32)/t17-/m1/s1
InChIKeyXVDQRFADKAPASU-QGZVFWFLSA-N
XLogP3.87
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylate
CID 51962013
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836674
(1-anilino-1-oxopropan-2-yl) 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320775
[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 40927541
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836659
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836618
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836630
ethyl 2,4-dimethyl-5-[(2S)-2-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 41082232
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836505
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 39907801
ethyl 1-[(4-phenylphenyl)carbamoyl]piperidine-4-carboxylate
CID 108867004
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 42902325

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The IUPAC name of [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate (CID 41080814) is [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate.
What is the SMILES notation for [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The canonical SMILES for [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)c1C.
What is the InChIKey of [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The InChIKey is XVDQRFADKAPASU-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-5-33-24(31)20-15(2)21(26-16(20)3)22(29)17(4)34-23(30)18-11-13-28(14-12-18)25(32)27-19-9-7-6-8-10-19/h6-10,17-18,26H,5,11-14H2,1-4H3,(H,27,32)/t17-/m1/s1.
What are the key properties of [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate is sourced from PubChem (CID 41080814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).