ethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C19H30F2N2O4 — CID 169193252

IUPACethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(C)(F)F)C(C)(C)C
InChIInChI=1S/C19H30F2N2O4/c1-6-27-16(25)13-12-9-7-8-11(12)10-23(13)15(24)14(18(2,3)4)22-17(26)19(5,20)21/h11-14H,6-10H2,1-5H3,(H,22,26)/t11-,12-,13-,14+/m0/s1
InChIKeyJMZSYPWDGAXAAB-XDQVBPFNSA-N
MW388.46 g/mol
LogP2.36
Rot. Bonds5

About ethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

ethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 169193252) has the molecular formula C19H30F2N2O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is ethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID169193252
Molecular FormulaC19H30F2N2O4
Molecular Weight388.46 g/mol
Exact Mass388.22
IUPAC Nameethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(C)(F)F)C(C)(C)C
InChIInChI=1S/C19H30F2N2O4/c1-6-27-16(25)13-12-9-7-8-11(12)10-23(13)15(24)14(18(2,3)4)22-17(26)19(5,20)21/h11-14H,6-10H2,1-5H3,(H,22,26)/t11-,12-,13-,14+/m0/s1
InChIKeyJMZSYPWDGAXAAB-XDQVBPFNSA-N
XLogP2.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 169193252) is ethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is CCOC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(C)(F)F)C(C)(C)C.
What is the InChIKey of ethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is JMZSYPWDGAXAAB-XDQVBPFNSA-N. The full InChI is InChI=1S/C19H30F2N2O4/c1-6-27-16(25)13-12-9-7-8-11(12)10-23(13)15(24)14(18(2,3)4)22-17(26)19(5,20)21/h11-14H,6-10H2,1-5H3,(H,22,26)/t11-,12-,13-,14+/m0/s1.
What are the key properties of ethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
ethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 169193252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).