tert-butyl 3-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate

C29H36N2O4 — CID 10480119

IUPACtert-butyl 3-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
SMILESCCc1c(Cc2[nH]c(C(=O)OC(C)(C)C)c3c2CCCC3)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C29H36N2O4/c1-6-20-18(2)25(27(32)34-17-19-12-8-7-9-13-19)30-23(20)16-24-21-14-10-11-15-22(21)26(31-24)28(33)35-29(3,4)5/h7-9,12-13,30-31H,6,10-11,14-17H2,1-5H3
InChIKeyVSUPRLSOOJXAAX-UHFFFAOYSA-N
MW476.62 g/mol
LogP6.00
Rot. Bonds7

About tert-butyl 3-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate

tert-butyl 3-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate (PubChem CID 10480119) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is tert-butyl 3-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
PubChem CID10480119
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Nametert-butyl 3-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
SMILESCCc1c(Cc2[nH]c(C(=O)OC(C)(C)C)c3c2CCCC3)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C29H36N2O4/c1-6-20-18(2)25(27(32)34-17-19-12-8-7-9-13-19)30-23(20)16-24-21-14-10-11-15-22(21)26(31-24)28(33)35-29(3,4)5/h7-9,12-13,30-31H,6,10-11,14-17H2,1-5H3
InChIKeyVSUPRLSOOJXAAX-UHFFFAOYSA-N
XLogP6.00
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate
CID 14582996
benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate
CID 102206852
benzyl 4-tert-butyl-5-[[5-[(3-tert-butyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 11115137
benzyl 4-ethyl-5-[[5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3-methyl-4-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 10876362
benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 5123242
benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 13220947
tert-butyl 8-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-6-carboxylate
CID 11800353
benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate
CID 21051105
benzyl 5-[[3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 67584303
benzyl 5-[[4-(chloromethyl)phenyl]-(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
CID 10579783
benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 1230917
benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11134630

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate (CID 10480119) is tert-butyl 3-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate is CCc1c(Cc2[nH]c(C(=O)OC(C)(C)C)c3c2CCCC3)[nH]c(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of tert-butyl 3-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The InChIKey is VSUPRLSOOJXAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-6-20-18(2)25(27(32)34-17-19-12-8-7-9-13-19)30-23(20)16-24-21-14-10-11-15-22(21)26(31-24)28(33)35-29(3,4)5/h7-9,12-13,30-31H,6,10-11,14-17H2,1-5H3.
What are the key properties of tert-butyl 3-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
tert-butyl 3-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate has a molecular weight of 476.62 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate is sourced from PubChem (CID 10480119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).