tert-butyl 3-[2-[3-[[(3aS,6aR)-5-[(2-phenylphenoxy)carbonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]propanoate

C36H44N2O5 — CID 175161805

IUPACtert-butyl 3-[2-[3-[[(3aS,6aR)-5-[(2-phenylphenoxy)carbonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCc1cccc(CN2C[C@H]3CC(NC(=O)Oc4ccccc4-c4ccccc4)C[C@H]3C2)c1
InChIInChI=1S/C36H44N2O5/c1-36(2,3)43-34(39)17-19-41-18-16-26-10-9-11-27(20-26)23-38-24-29-21-31(22-30(29)25-38)37-35(40)42-33-15-8-7-14-32(33)28-12-5-4-6-13-28/h4-15,20,29-31H,16-19,21-25H2,1-3H3,(H,37,40)/t29-,30+,31?
InChIKeyKPARKQJLPOOKQI-BETPUDKTSA-N
MW584.76 g/mol
LogP6.64
Rot. Bonds11

About tert-butyl 3-[2-[3-[[(3aS,6aR)-5-[(2-phenylphenoxy)carbonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]propanoate

tert-butyl 3-[2-[3-[[(3aS,6aR)-5-[(2-phenylphenoxy)carbonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]propanoate (PubChem CID 175161805) has the molecular formula C36H44N2O5 and a molecular weight of 584.76 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[[(3aS,6aR)-5-[(2-phenylphenoxy)carbonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3-[[(3aS,6aR)-5-[(2-phenylphenoxy)carbonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]propanoate
PubChem CID175161805
Molecular FormulaC36H44N2O5
Molecular Weight584.76 g/mol
Exact Mass584.33
IUPAC Nametert-butyl 3-[2-[3-[[(3aS,6aR)-5-[(2-phenylphenoxy)carbonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCc1cccc(CN2C[C@H]3CC(NC(=O)Oc4ccccc4-c4ccccc4)C[C@H]3C2)c1
InChIInChI=1S/C36H44N2O5/c1-36(2,3)43-34(39)17-19-41-18-16-26-10-9-11-27(20-26)23-38-24-29-21-31(22-30(29)25-38)37-35(40)42-33-15-8-7-14-32(33)28-12-5-4-6-13-28/h4-15,20,29-31H,16-19,21-25H2,1-3H3,(H,37,40)/t29-,30+,31?
InChIKeyKPARKQJLPOOKQI-BETPUDKTSA-N
XLogP6.64
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 3-[2-[3-[[(3aS,6aR)-5-[(2-phenylphenoxy)carbonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]propanoate with MolForge

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Related Compounds

tert-butyl 3-[3-[[(3aS,6aR)-5-[(2-phenylphenyl)carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]propanoate
CID 129049956
tert-butyl 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]propanoate;methyl N-(2-phenylphenyl)carbamate
CID 145294079
tert-butyl 3-[3-[[(3aS,6aR)-5-[[2-[4-[4-[2-[[(3aR,6aS)-2-[2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxycarbonylamino]phenyl]phenyl]phenyl]phenyl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]propanoate
CID 129050112
tert-butyl 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoate
CID 140549374
tert-butyl N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;tert-butyl N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 78358060
tert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate
CID 58266905
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[(3S,5S)-1-benzyl-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]piperidin-3-yl]carbamate
CID 167375984
methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 67801118
3-[3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoic acid
CID 67511805
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-[[(3aS,6aR)-5-[(2-phenylphenoxy)carbonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[3-[[(3aS,6aR)-5-[(2-phenylphenoxy)carbonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]propanoate (CID 175161805) is tert-butyl 3-[2-[3-[[(3aS,6aR)-5-[(2-phenylphenoxy)carbonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[3-[[(3aS,6aR)-5-[(2-phenylphenoxy)carbonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[3-[[(3aS,6aR)-5-[(2-phenylphenoxy)carbonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCc1cccc(CN2C[C@H]3CC(NC(=O)Oc4ccccc4-c4ccccc4)C[C@H]3C2)c1.
What is the InChIKey of tert-butyl 3-[2-[3-[[(3aS,6aR)-5-[(2-phenylphenoxy)carbonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]propanoate?
The InChIKey is KPARKQJLPOOKQI-BETPUDKTSA-N. The full InChI is InChI=1S/C36H44N2O5/c1-36(2,3)43-34(39)17-19-41-18-16-26-10-9-11-27(20-26)23-38-24-29-21-31(22-30(29)25-38)37-35(40)42-33-15-8-7-14-32(33)28-12-5-4-6-13-28/h4-15,20,29-31H,16-19,21-25H2,1-3H3,(H,37,40)/t29-,30+,31?.
What are the key properties of tert-butyl 3-[2-[3-[[(3aS,6aR)-5-[(2-phenylphenoxy)carbonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]propanoate?
tert-butyl 3-[2-[3-[[(3aS,6aR)-5-[(2-phenylphenoxy)carbonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]propanoate has a molecular weight of 584.76 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3-[[(3aS,6aR)-5-[(2-phenylphenoxy)carbonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]propanoate is sourced from PubChem (CID 175161805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).