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

C34H40N2O4 — CID 129049956

IUPACtert-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
SMILESCC(C)(C)OC(=O)CCc1cccc(CN2C[C@H]3CC(OC(=O)Nc4ccccc4-c4ccccc4)C[C@H]3C2)c1
InChIInChI=1S/C34H40N2O4/c1-34(2,3)40-32(37)17-16-24-10-9-11-25(18-24)21-36-22-27-19-29(20-28(27)23-36)39-33(38)35-31-15-8-7-14-30(31)26-12-5-4-6-13-26/h4-15,18,27-29H,16-17,19-23H2,1-3H3,(H,35,38)/t27-,28+,29?
InChIKeyXDTGUSATXJJGHT-ULJKERAFSA-N
MW540.70 g/mol
LogP7.09
Rot. Bonds8

About 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

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 (PubChem CID 129049956) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID129049956
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)CCc1cccc(CN2C[C@H]3CC(OC(=O)Nc4ccccc4-c4ccccc4)C[C@H]3C2)c1
InChIInChI=1S/C34H40N2O4/c1-34(2,3)40-32(37)17-16-24-10-9-11-25(18-24)21-36-22-27-19-29(20-28(27)23-36)39-33(38)35-31-15-8-7-14-30(31)26-12-5-4-6-13-26/h4-15,18,27-29H,16-17,19-23H2,1-3H3,(H,35,38)/t27-,28+,29?
InChIKeyXDTGUSATXJJGHT-ULJKERAFSA-N
XLogP7.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
(E)-3-[3-[[(3aR,6aS)-5-[(2-phenylphenyl)carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]prop-2-enoic acid
CID 175166592
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
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
[2-[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 145281920
[2-[[4-[2-[3-[2,2-dimethoxyethyl(methyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate;molecular hydrogen
CID 145294084
[(3aR,6aS)-2-[[4-[2-[3-[cyclopropyl(2,2-dimethoxyethyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 129050254
[(3aR,6aS)-2-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 174890346
[2-[3-[hexyl(methyl)amino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate;methane;molecular hydrogen
CID 145294330
[2-[2-[[4-[(2-carbamoyl-3-ethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)methyl]benzoyl]-methylamino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 145281994
methyl 3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoate
CID 57459436
(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
CID 53318454

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)CCc1cccc(CN2C[C@H]3CC(OC(=O)Nc4ccccc4-c4ccccc4)C[C@H]3C2)c1.
What is the InChIKey of 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?
The InChIKey is XDTGUSATXJJGHT-ULJKERAFSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-34(2,3)40-32(37)17-16-24-10-9-11-25(18-24)21-36-22-27-19-29(20-28(27)23-36)39-33(38)35-31-15-8-7-14-30(31)26-12-5-4-6-13-26/h4-15,18,27-29H,16-17,19-23H2,1-3H3,(H,35,38)/t27-,28+,29?.
What are the key properties of 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?
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 has a molecular weight of 540.70 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129049956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).