ethyl (1R,3aR,5R,6S,6aR)-5-(benzylamino)-6a-hydroxy-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-propan-2-yl-2,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6-carboxylate

C25H37N3O6 — CID 54768133

IUPACethyl (1R,3aR,5R,6S,6aR)-5-(benzylamino)-6a-hydroxy-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-propan-2-yl-2,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](NCc2ccccc2)C[C@]2(NC(=O)OC(C)(C)C)C(=O)N[C@H](C(C)C)[C@]12O
InChIInChI=1S/C25H37N3O6/c1-7-33-20(29)18-17(26-14-16-11-9-8-10-12-16)13-24(28-22(31)34-23(4,5)6)21(30)27-19(15(2)3)25(18,24)32/h8-12,15,17-19,26,32H,7,13-14H2,1-6H3,(H,27,30)(H,28,31)/t17-,18-,19-,24+,25-/m1/s1
InChIKeyKEDNHBCLDGUUSY-UXSJRDHYSA-N
MW475.59 g/mol
LogP1.88
Rot. Bonds7

About ethyl (1R,3aR,5R,6S,6aR)-5-(benzylamino)-6a-hydroxy-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-propan-2-yl-2,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6-carboxylate

ethyl (1R,3aR,5R,6S,6aR)-5-(benzylamino)-6a-hydroxy-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-propan-2-yl-2,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6-carboxylate (PubChem CID 54768133) has the molecular formula C25H37N3O6 and a molecular weight of 475.59 g/mol. Its IUPAC name is ethyl (1R,3aR,5R,6S,6aR)-5-(benzylamino)-6a-hydroxy-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-propan-2-yl-2,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3aR,5R,6S,6aR)-5-(benzylamino)-6a-hydroxy-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-propan-2-yl-2,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6-carboxylate
PubChem CID54768133
Molecular FormulaC25H37N3O6
Molecular Weight475.59 g/mol
Exact Mass475.27
IUPAC Nameethyl (1R,3aR,5R,6S,6aR)-5-(benzylamino)-6a-hydroxy-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-propan-2-yl-2,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](NCc2ccccc2)C[C@]2(NC(=O)OC(C)(C)C)C(=O)N[C@H](C(C)C)[C@]12O
InChIInChI=1S/C25H37N3O6/c1-7-33-20(29)18-17(26-14-16-11-9-8-10-12-16)13-24(28-22(31)34-23(4,5)6)21(30)27-19(15(2)3)25(18,24)32/h8-12,15,17-19,26,32H,7,13-14H2,1-6H3,(H,27,30)(H,28,31)/t17-,18-,19-,24+,25-/m1/s1
InChIKeyKEDNHBCLDGUUSY-UXSJRDHYSA-N
XLogP1.88
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl (1R,3aR,5R,6S,6aR)-5-(benzylamino)-6a-hydroxy-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-propan-2-yl-2,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6-carboxylate with MolForge

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Related Compounds

ethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate
CID 70818349
cis-ethyl (1S,2R)-2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate
CID 70818344
trans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 163421375
methyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 154477264
tert-butyl N-[(1R,2R)-1-ethyl-2-phenylcyclopropyl]carbamate
CID 118483818
trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11023608
diethyl 4-[2-(benzylamino)-2-oxoethylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 142165132
diethyl (2R,3R)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]aziridine-2,3-dicarboxylate
CID 101061388
tert-butyl N-[4-(benzylamino)cyclohex-2-en-1-yl]carbamate
CID 130003473
ethyl (3S,4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate
CID 22874332
ethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate
CID 58667063
tert-butyl N-[5-(benzylamino)-2-methylcyclohexyl]carbamate
CID 68550371

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3aR,5R,6S,6aR)-5-(benzylamino)-6a-hydroxy-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-propan-2-yl-2,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6-carboxylate?
The IUPAC name of ethyl (1R,3aR,5R,6S,6aR)-5-(benzylamino)-6a-hydroxy-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-propan-2-yl-2,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6-carboxylate (CID 54768133) is ethyl (1R,3aR,5R,6S,6aR)-5-(benzylamino)-6a-hydroxy-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-propan-2-yl-2,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6-carboxylate.
What is the SMILES notation for ethyl (1R,3aR,5R,6S,6aR)-5-(benzylamino)-6a-hydroxy-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-propan-2-yl-2,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6-carboxylate?
The canonical SMILES for ethyl (1R,3aR,5R,6S,6aR)-5-(benzylamino)-6a-hydroxy-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-propan-2-yl-2,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6-carboxylate is CCOC(=O)[C@H]1[C@H](NCc2ccccc2)C[C@]2(NC(=O)OC(C)(C)C)C(=O)N[C@H](C(C)C)[C@]12O.
What is the InChIKey of ethyl (1R,3aR,5R,6S,6aR)-5-(benzylamino)-6a-hydroxy-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-propan-2-yl-2,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6-carboxylate?
The InChIKey is KEDNHBCLDGUUSY-UXSJRDHYSA-N. The full InChI is InChI=1S/C25H37N3O6/c1-7-33-20(29)18-17(26-14-16-11-9-8-10-12-16)13-24(28-22(31)34-23(4,5)6)21(30)27-19(15(2)3)25(18,24)32/h8-12,15,17-19,26,32H,7,13-14H2,1-6H3,(H,27,30)(H,28,31)/t17-,18-,19-,24+,25-/m1/s1.
What are the key properties of ethyl (1R,3aR,5R,6S,6aR)-5-(benzylamino)-6a-hydroxy-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-propan-2-yl-2,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6-carboxylate?
ethyl (1R,3aR,5R,6S,6aR)-5-(benzylamino)-6a-hydroxy-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-propan-2-yl-2,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3aR,5R,6S,6aR)-5-(benzylamino)-6a-hydroxy-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-propan-2-yl-2,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6-carboxylate is sourced from PubChem (CID 54768133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).