ethyl 3,5-dimethyl-4-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrrole-2-carboxylate

C23H28N2O3 — CID 154833636

IUPACethyl 3,5-dimethyl-4-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2[C@@H]3CC[C@H]2CC(c2ccccc2)C3)c1C
InChIInChI=1S/C23H28N2O3/c1-4-28-23(27)21-14(2)20(15(3)24-21)22(26)25-18-10-11-19(25)13-17(12-18)16-8-6-5-7-9-16/h5-9,17-19,24H,4,10-13H2,1-3H3/t17?,18-,19+
InChIKeyMHTRPXBNBOYOKL-YQQQUEKLSA-N
MW380.49 g/mol
LogP4.36
Rot. Bonds4

About ethyl 3,5-dimethyl-4-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrrole-2-carboxylate (PubChem CID 154833636) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrrole-2-carboxylate
PubChem CID154833636
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Nameethyl 3,5-dimethyl-4-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2[C@@H]3CC[C@H]2CC(c2ccccc2)C3)c1C
InChIInChI=1S/C23H28N2O3/c1-4-28-23(27)21-14(2)20(15(3)24-21)22(26)25-18-10-11-19(25)13-17(12-18)16-8-6-5-7-9-16/h5-9,17-19,24H,4,10-13H2,1-3H3/t17?,18-,19+
InChIKeyMHTRPXBNBOYOKL-YQQQUEKLSA-N
XLogP4.36
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3,5-dimethyl-4-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrrole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid
CID 25220660
ethyl 3,5-dimethyl-4-(2-methyl-2,3-dihydroindole-1-carbonyl)-1H-pyrrole-2-carboxylate
CID 43953848
ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 20934071
ethyl 3,5-dimethyl-4-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate
CID 590700
ethyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5240566
ethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 20934069
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483224
2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634317
ethyl 4-[benzyl(ethyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3516221
ethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3429475
ethyl 4-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 43953850
ethyl 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41485826

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrrole-2-carboxylate (CID 154833636) is ethyl 3,5-dimethyl-4-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)N2[C@@H]3CC[C@H]2CC(c2ccccc2)C3)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrrole-2-carboxylate?
The InChIKey is MHTRPXBNBOYOKL-YQQQUEKLSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-4-28-23(27)21-14(2)20(15(3)24-21)22(26)25-18-10-11-19(25)13-17(12-18)16-8-6-5-7-9-16/h5-9,17-19,24H,4,10-13H2,1-3H3/t17?,18-,19+.
What are the key properties of ethyl 3,5-dimethyl-4-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrrole-2-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 154833636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).