ethyl 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate

C29H43N3O4 — CID 155633138

IUPACethyl 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate
SMILESCCOC(=O)CN1CC2CN(CC3(CN(C(=O)OC(C)(C)C)C4C[C@@H]4c4ccccc4)CC3)CC2C1
InChIInChI=1S/C29H43N3O4/c1-5-35-26(33)18-30-14-22-16-31(17-23(22)15-30)19-29(11-12-29)20-32(27(34)36-28(2,3)4)25-13-24(25)21-9-7-6-8-10-21/h6-10,22-25H,5,11-20H2,1-4H3/t22?,23?,24-,25?/m1/s1
InChIKeyOHQDYBWTPIPJQF-MKYCMJFRSA-N
MW497.68 g/mol
LogP3.99
Rot. Bonds9

About ethyl 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate

ethyl 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate (PubChem CID 155633138) has the molecular formula C29H43N3O4 and a molecular weight of 497.68 g/mol. Its IUPAC name is ethyl 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate
PubChem CID155633138
Molecular FormulaC29H43N3O4
Molecular Weight497.68 g/mol
Exact Mass497.33
IUPAC Nameethyl 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate
SMILESCCOC(=O)CN1CC2CN(CC3(CN(C(=O)OC(C)(C)C)C4C[C@@H]4c4ccccc4)CC3)CC2C1
InChIInChI=1S/C29H43N3O4/c1-5-35-26(33)18-30-14-22-16-31(17-23(22)15-30)19-29(11-12-29)20-32(27(34)36-28(2,3)4)25-13-24(25)21-9-7-6-8-10-21/h6-10,22-25H,5,11-20H2,1-4H3/t22?,23?,24-,25?/m1/s1
InChIKeyOHQDYBWTPIPJQF-MKYCMJFRSA-N
XLogP3.99
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate with MolForge

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Related Compounds

tert-butyl N-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methyl]-N-(2-phenylcyclopropyl)carbamate
CID 148237911
tert-butyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155265857
2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
CID 155265883
ethyl 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate
CID 155265885
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]carbamate
CID 155266144
methyl (2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-2-carboxylate
CID 155266189
tert-butyl N-[[1-[[(2S)-2-methylpyrrolidin-1-yl]methyl]cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate
CID 155266666
methyl (2R)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-2-carboxylate
CID 155266703
tert-butyl N-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methyl]-N-(2-phenylcyclopropyl)carbamate
CID 155266713
tert-butyl N-[[1-[[(2R)-2-methylpyrrolidin-1-yl]methyl]cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate
CID 155266717
tert-butyl N-[[1-[[(2R)-2-methylpyrrolidin-1-yl]methyl]cyclopropyl]methyl]-N-[(2R)-2-phenylcyclopropyl]carbamate
CID 155633031
tert-butyl N-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methyl]-N-[(2R)-2-phenylcyclopropyl]carbamate
CID 155633124

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate (CID 155633138) is ethyl 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate is CCOC(=O)CN1CC2CN(CC3(CN(C(=O)OC(C)(C)C)C4C[C@@H]4c4ccccc4)CC3)CC2C1.
What is the InChIKey of ethyl 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate?
The InChIKey is OHQDYBWTPIPJQF-MKYCMJFRSA-N. The full InChI is InChI=1S/C29H43N3O4/c1-5-35-26(33)18-30-14-22-16-31(17-23(22)15-30)19-29(11-12-29)20-32(27(34)36-28(2,3)4)25-13-24(25)21-9-7-6-8-10-21/h6-10,22-25H,5,11-20H2,1-4H3/t22?,23?,24-,25?/m1/s1.
What are the key properties of ethyl 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate?
ethyl 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate has a molecular weight of 497.68 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate is sourced from PubChem (CID 155633138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).