tert-butyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylate

C22H36N2O5 — CID 18638747

IUPACtert-butyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
SMILESCCC[C@H](N[C@@H](C)C(=O)N1[C@@H]2C=CC[C@H]2C[C@H]1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C22H36N2O5/c1-7-10-16(20(26)28-8-2)23-14(3)19(25)24-17-12-9-11-15(17)13-18(24)21(27)29-22(4,5)6/h9,12,14-18,23H,7-8,10-11,13H2,1-6H3/t14-,15-,16-,17+,18-/m0/s1
InChIKeyGOQYKQZAZDZFQV-TXTZMMAHSA-N
MW408.54 g/mol
LogP2.58
Rot. Bonds8

About tert-butyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylate

tert-butyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylate (PubChem CID 18638747) has the molecular formula C22H36N2O5 and a molecular weight of 408.54 g/mol. Its IUPAC name is tert-butyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
PubChem CID18638747
Molecular FormulaC22H36N2O5
Molecular Weight408.54 g/mol
Exact Mass408.26
IUPAC Nametert-butyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
SMILESCCC[C@H](N[C@@H](C)C(=O)N1[C@@H]2C=CC[C@H]2C[C@H]1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C22H36N2O5/c1-7-10-16(20(26)28-8-2)23-14(3)19(25)24-17-12-9-11-15(17)13-18(24)21(27)29-22(4,5)6/h9,12,14-18,23H,7-8,10-11,13H2,1-6H3/t14-,15-,16-,17+,18-/m0/s1
InChIKeyGOQYKQZAZDZFQV-TXTZMMAHSA-N
XLogP2.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylate (CID 18638747) is tert-butyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylate is CCC[C@H](N[C@@H](C)C(=O)N1[C@@H]2C=CC[C@H]2C[C@H]1C(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of tert-butyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is GOQYKQZAZDZFQV-TXTZMMAHSA-N. The full InChI is InChI=1S/C22H36N2O5/c1-7-10-16(20(26)28-8-2)23-14(3)19(25)24-17-12-9-11-15(17)13-18(24)21(27)29-22(4,5)6/h9,12,14-18,23H,7-8,10-11,13H2,1-6H3/t14-,15-,16-,17+,18-/m0/s1.
What are the key properties of tert-butyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
tert-butyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 18638747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).