tert-butyl 5-hydroxy-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate

C20H27NO4 — CID 77301769

IUPACtert-butyl 5-hydroxy-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
SMILESCC(c1ccccc1)N1CC2(C(=O)OC(C)(C)C)CC(O)CC2C1=O
InChIInChI=1S/C20H27NO4/c1-13(14-8-6-5-7-9-14)21-12-20(18(24)25-19(2,3)4)11-15(22)10-16(20)17(21)23/h5-9,13,15-16,22H,10-12H2,1-4H3
InChIKeyPNNDNKCSFSWMRS-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.69
Rot. Bonds3

About tert-butyl 5-hydroxy-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate

tert-butyl 5-hydroxy-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate (PubChem CID 77301769) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl 5-hydroxy-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-hydroxy-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
PubChem CID77301769
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nametert-butyl 5-hydroxy-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
SMILESCC(c1ccccc1)N1CC2(C(=O)OC(C)(C)C)CC(O)CC2C1=O
InChIInChI=1S/C20H27NO4/c1-13(14-8-6-5-7-9-14)21-12-20(18(24)25-19(2,3)4)11-15(22)10-16(20)17(21)23/h5-9,13,15-16,22H,10-12H2,1-4H3
InChIKeyPNNDNKCSFSWMRS-UHFFFAOYSA-N
XLogP2.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-hydroxy-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-4-Fluoro-3-(3-hydroxy-1-propyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid tert-butyl ester
CID 67490810
(3S)-4-Fluoro-3-(2-hydroxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid tert-butyl ester
CID 67490899
(1S,5R)-5-Fluoro-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.3.0]octan-1-ylcarboxylic acid tert-butyl ester
CID 67490944
tert-butyl (3aR)-3a-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrrole-6a-carboxylate
CID 67490946
(1R,5R)-7-Fluoro-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.3.0]octan-1-ylcarboxylic acid
CID 67490956
(3aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid
CID 67490957
{(1S,5R,6S)-6-Fluoro-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3,3,0]octan-1-yl}carboxylic acid tert-butyl ester
CID 67491010
{(1S,5R,6R)-6-Fluoro-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3,3,0]octan-1-yl}carboxylic acid tert-butyl ester
CID 67491013
(1R,5R)-7-Fluoro-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.3.0]octan-1-ylcarboxylic acid tert-butyl ester
CID 67491056
tert-butyl (3aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
CID 67491057
tert-butyl (3aS,6aS)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
CID 69173082
(3aS,6aS)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid
CID 69173084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-hydroxy-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate?
The IUPAC name of tert-butyl 5-hydroxy-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate (CID 77301769) is tert-butyl 5-hydroxy-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate.
What is the SMILES notation for tert-butyl 5-hydroxy-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate?
The canonical SMILES for tert-butyl 5-hydroxy-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate is CC(c1ccccc1)N1CC2(C(=O)OC(C)(C)C)CC(O)CC2C1=O.
What is the InChIKey of tert-butyl 5-hydroxy-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate?
The InChIKey is PNNDNKCSFSWMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-13(14-8-6-5-7-9-14)21-12-20(18(24)25-19(2,3)4)11-15(22)10-16(20)17(21)23/h5-9,13,15-16,22H,10-12H2,1-4H3.
What are the key properties of tert-butyl 5-hydroxy-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate?
tert-butyl 5-hydroxy-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-hydroxy-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate is sourced from PubChem (CID 77301769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).