methyl 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(cyclobutylmethoxy)benzoate

C20H26N2O4 — CID 70784227

IUPACmethyl 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(cyclobutylmethoxy)benzoate
SMILESCOC(=O)c1cc(OCC2CCC2)cc(C(=O)N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C20H26N2O4/c1-25-20(24)15-5-14(6-18(7-15)26-12-13-3-2-4-13)19(23)22-10-16-8-21-9-17(16)11-22/h5-7,13,16-17,21H,2-4,8-12H2,1H3/t16-,17+
InChIKeySDBASCLQEBKALE-CALCHBBNSA-N
MW358.44 g/mol
LogP1.94
Rot. Bonds5

About methyl 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(cyclobutylmethoxy)benzoate

methyl 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(cyclobutylmethoxy)benzoate (PubChem CID 70784227) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(cyclobutylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(cyclobutylmethoxy)benzoate
PubChem CID70784227
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Namemethyl 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(cyclobutylmethoxy)benzoate
SMILESCOC(=O)c1cc(OCC2CCC2)cc(C(=O)N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C20H26N2O4/c1-25-20(24)15-5-14(6-18(7-15)26-12-13-3-2-4-13)19(23)22-10-16-8-21-9-17(16)11-22/h5-7,13,16-17,21H,2-4,8-12H2,1H3/t16-,17+
InChIKeySDBASCLQEBKALE-CALCHBBNSA-N
XLogP1.94
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(cyclobutylmethoxy)benzoate with MolForge

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Related Compounds

methyl 3-(cyclobutylmethoxy)-5-(thiomorpholine-4-carbonyl)benzoate
CID 70757141
dimethyl 5-[[(3S)-pyrrolidin-3-yl]methoxy]benzene-1,3-dicarboxylate
CID 165437442
methyl 3-(cyclobutylmethoxy)-5-[[(3R,4R)-4-hydroxypiperidin-3-yl]carbamoyl]benzoate
CID 70780826
3-azabicyclo[3.3.1]nonan-3-yl-[3-(cyclopropylmethoxy)-5-hydroxyphenyl]methanone
CID 171153449
methyl 3-(cyclobutylmethoxy)-5-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]benzoate
CID 70758967
methyl 3-(cyclobutylmethoxy)-5-(1,4-dioxan-2-ylmethylcarbamoyl)benzoate
CID 70733252
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-cyclopropyl-5-(oxan-4-ylmethoxy)phenyl]methanone;4-[(3aS,6aS)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide
CID 139450697
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride
CID 120657701
methyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride
CID 56830232
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 120656262
methyl 3-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-hydroxybenzoate;hydrochloride
CID 154910922
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone
CID 120656604

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(cyclobutylmethoxy)benzoate?
The IUPAC name of methyl 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(cyclobutylmethoxy)benzoate (CID 70784227) is methyl 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(cyclobutylmethoxy)benzoate.
What is the SMILES notation for methyl 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(cyclobutylmethoxy)benzoate?
The canonical SMILES for methyl 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(cyclobutylmethoxy)benzoate is COC(=O)c1cc(OCC2CCC2)cc(C(=O)N2C[C@H]3CNC[C@H]3C2)c1.
What is the InChIKey of methyl 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(cyclobutylmethoxy)benzoate?
The InChIKey is SDBASCLQEBKALE-CALCHBBNSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-25-20(24)15-5-14(6-18(7-15)26-12-13-3-2-4-13)19(23)22-10-16-8-21-9-17(16)11-22/h5-7,13,16-17,21H,2-4,8-12H2,1H3/t16-,17+.
What are the key properties of methyl 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(cyclobutylmethoxy)benzoate?
methyl 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(cyclobutylmethoxy)benzoate has a molecular weight of 358.44 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(cyclobutylmethoxy)benzoate is sourced from PubChem (CID 70784227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).