tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane;methanol

C41H64Cl2N4O5 — CID 158647925

IUPACtert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane;methanol
SMILESC.CC(C)(C)OC(=O)N1C[C@H]2CC(NCc3ccccc3Cl)C[C@H]2C1.CN(Cc1ccccc1Cl)C1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1.CO
InChIInChI=1S/C20H29ClN2O2.C19H27ClN2O2.CH4O.CH4/c1-20(2,3)25-19(24)23-12-15-9-17(10-16(15)13-23)22(4)11-14-7-5-6-8-18(14)21;1-19(2,3)24-18(23)22-11-14-8-16(9-15(14)12-22)21-10-13-6-4-5-7-17(13)20;1-2;/h5-8,15-17H,9-13H2,1-4H3;4-7,14-16,21H,8-12H2,1-3H3;2H,1H3;1H4/t15-,16+,17?;14-,15+,16?;;
InChIKeyIBEUCFMKYNSEML-ADRCDCLASA-N
MW763.89 g/mol
LogP8.74
Rot. Bonds6

About tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane;methanol

tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane;methanol (PubChem CID 158647925) has the molecular formula C41H64Cl2N4O5 and a molecular weight of 763.89 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane;methanol.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane;methanol
PubChem CID158647925
Molecular FormulaC41H64Cl2N4O5
Molecular Weight763.89 g/mol
Exact Mass762.43
IUPAC Nametert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane;methanol
SMILESC.CC(C)(C)OC(=O)N1C[C@H]2CC(NCc3ccccc3Cl)C[C@H]2C1.CN(Cc1ccccc1Cl)C1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1.CO
InChIInChI=1S/C20H29ClN2O2.C19H27ClN2O2.CH4O.CH4/c1-20(2,3)25-19(24)23-12-15-9-17(10-16(15)13-23)22(4)11-14-7-5-6-8-18(14)21;1-19(2,3)24-18(23)22-11-14-8-16(9-15(14)12-22)21-10-13-6-4-5-7-17(13)20;1-2;/h5-8,15-17H,9-13H2,1-4H3;4-7,14-16,21H,8-12H2,1-3H3;2H,1H3;1H4/t15-,16+,17?;14-,15+,16?;;
InChIKeyIBEUCFMKYNSEML-ADRCDCLASA-N
XLogP8.74
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.89
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane;methanol with MolForge

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Related Compounds

tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
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tert-butyl 6-[(3-chloro-2-fluorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238690
tert-butyl 3-[(2,3-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 103748573
tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 59891400
tert-butyl 6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238354
tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate
CID 166358344
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
tert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate
CID 103748570
tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113239400
(3S,5R)-3-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 90687622
[(3aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-chloropyrazol-1-yl)methanone
CID 145315865

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane;methanol?
The IUPAC name of tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane;methanol (CID 158647925) is tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane;methanol.
What is the SMILES notation for tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane;methanol?
The canonical SMILES for tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane;methanol is C.CC(C)(C)OC(=O)N1C[C@H]2CC(NCc3ccccc3Cl)C[C@H]2C1.CN(Cc1ccccc1Cl)C1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1.CO.
What is the InChIKey of tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane;methanol?
The InChIKey is IBEUCFMKYNSEML-ADRCDCLASA-N. The full InChI is InChI=1S/C20H29ClN2O2.C19H27ClN2O2.CH4O.CH4/c1-20(2,3)25-19(24)23-12-15-9-17(10-16(15)13-23)22(4)11-14-7-5-6-8-18(14)21;1-19(2,3)24-18(23)22-11-14-8-16(9-15(14)12-22)21-10-13-6-4-5-7-17(13)20;1-2;/h5-8,15-17H,9-13H2,1-4H3;4-7,14-16,21H,8-12H2,1-3H3;2H,1H3;1H4/t15-,16+,17?;14-,15+,16?;;.
What are the key properties of tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane;methanol?
tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane;methanol has a molecular weight of 763.89 g/mol, XLogP of 8.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane;methanol is sourced from PubChem (CID 158647925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).