ethyl N-[(3aR,4R,6aR)-1-acetyl-2-phenyl-4,6a-dihydro-3aH-cyclopenta[b]pyrrol-4-yl]-N-(ethoxycarbonylamino)carbamate

C21H25N3O5 — CID 132822239

IUPACethyl N-[(3aR,4R,6aR)-1-acetyl-2-phenyl-4,6a-dihydro-3aH-cyclopenta[b]pyrrol-4-yl]-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(C(=O)OCC)[C@@H]1C=C[C@@H]2[C@H]1C=C(c1ccccc1)N2C(C)=O
InChIInChI=1S/C21H25N3O5/c1-4-28-20(26)22-24(21(27)29-5-2)18-12-11-17-16(18)13-19(23(17)14(3)25)15-9-7-6-8-10-15/h6-13,16-18H,4-5H2,1-3H3,(H,22,26)/t16-,17-,18-/m1/s1
InChIKeyNCBYBMBHQXCUKI-KZNAEPCWSA-N
MW399.45 g/mol
LogP2.93
Rot. Bonds4

About ethyl N-[(3aR,4R,6aR)-1-acetyl-2-phenyl-4,6a-dihydro-3aH-cyclopenta[b]pyrrol-4-yl]-N-(ethoxycarbonylamino)carbamate

ethyl N-[(3aR,4R,6aR)-1-acetyl-2-phenyl-4,6a-dihydro-3aH-cyclopenta[b]pyrrol-4-yl]-N-(ethoxycarbonylamino)carbamate (PubChem CID 132822239) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl N-[(3aR,4R,6aR)-1-acetyl-2-phenyl-4,6a-dihydro-3aH-cyclopenta[b]pyrrol-4-yl]-N-(ethoxycarbonylamino)carbamate.

Molecular Properties

Compound Nameethyl N-[(3aR,4R,6aR)-1-acetyl-2-phenyl-4,6a-dihydro-3aH-cyclopenta[b]pyrrol-4-yl]-N-(ethoxycarbonylamino)carbamate
PubChem CID132822239
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Nameethyl N-[(3aR,4R,6aR)-1-acetyl-2-phenyl-4,6a-dihydro-3aH-cyclopenta[b]pyrrol-4-yl]-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(C(=O)OCC)[C@@H]1C=C[C@@H]2[C@H]1C=C(c1ccccc1)N2C(C)=O
InChIInChI=1S/C21H25N3O5/c1-4-28-20(26)22-24(21(27)29-5-2)18-12-11-17-16(18)13-19(23(17)14(3)25)15-9-7-6-8-10-15/h6-13,16-18H,4-5H2,1-3H3,(H,22,26)/t16-,17-,18-/m1/s1
InChIKeyNCBYBMBHQXCUKI-KZNAEPCWSA-N
XLogP2.93
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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ethyl N-(ethoxycarbonylamino)-N-(1-oxo-1-phenylpropan-2-yl)carbamate
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CID 87626969
ethyl N-(ethoxycarbonylamino)-N-[2-[2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate
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ethyl N-(ethoxycarbonylamino)-N-(1-oxo-2-phenylpropan-2-yl)carbamate
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ethyl N-[(1R,5R)-2-cyclohexylidene-5-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3aR,4R,6aR)-1-acetyl-2-phenyl-4,6a-dihydro-3aH-cyclopenta[b]pyrrol-4-yl]-N-(ethoxycarbonylamino)carbamate?
The IUPAC name of ethyl N-[(3aR,4R,6aR)-1-acetyl-2-phenyl-4,6a-dihydro-3aH-cyclopenta[b]pyrrol-4-yl]-N-(ethoxycarbonylamino)carbamate (CID 132822239) is ethyl N-[(3aR,4R,6aR)-1-acetyl-2-phenyl-4,6a-dihydro-3aH-cyclopenta[b]pyrrol-4-yl]-N-(ethoxycarbonylamino)carbamate.
What is the SMILES notation for ethyl N-[(3aR,4R,6aR)-1-acetyl-2-phenyl-4,6a-dihydro-3aH-cyclopenta[b]pyrrol-4-yl]-N-(ethoxycarbonylamino)carbamate?
The canonical SMILES for ethyl N-[(3aR,4R,6aR)-1-acetyl-2-phenyl-4,6a-dihydro-3aH-cyclopenta[b]pyrrol-4-yl]-N-(ethoxycarbonylamino)carbamate is CCOC(=O)NN(C(=O)OCC)[C@@H]1C=C[C@@H]2[C@H]1C=C(c1ccccc1)N2C(C)=O.
What is the InChIKey of ethyl N-[(3aR,4R,6aR)-1-acetyl-2-phenyl-4,6a-dihydro-3aH-cyclopenta[b]pyrrol-4-yl]-N-(ethoxycarbonylamino)carbamate?
The InChIKey is NCBYBMBHQXCUKI-KZNAEPCWSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-4-28-20(26)22-24(21(27)29-5-2)18-12-11-17-16(18)13-19(23(17)14(3)25)15-9-7-6-8-10-15/h6-13,16-18H,4-5H2,1-3H3,(H,22,26)/t16-,17-,18-/m1/s1.
What are the key properties of ethyl N-[(3aR,4R,6aR)-1-acetyl-2-phenyl-4,6a-dihydro-3aH-cyclopenta[b]pyrrol-4-yl]-N-(ethoxycarbonylamino)carbamate?
ethyl N-[(3aR,4R,6aR)-1-acetyl-2-phenyl-4,6a-dihydro-3aH-cyclopenta[b]pyrrol-4-yl]-N-(ethoxycarbonylamino)carbamate has a molecular weight of 399.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3aR,4R,6aR)-1-acetyl-2-phenyl-4,6a-dihydro-3aH-cyclopenta[b]pyrrol-4-yl]-N-(ethoxycarbonylamino)carbamate is sourced from PubChem (CID 132822239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).