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

C18H28F2N2O4 — CID 169193558

IUPACethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-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
InChIInChI=1S/C18H28F2N2O4/c1-5-26-16(24)14-12-8-6-7-11(12)9-22(14)15(23)13(10(2)3)21-17(25)18(4,19)20/h10-14H,5-9H2,1-4H3,(H,21,25)/t11-,12-,13-,14-/m0/s1
InChIKeySGAHYHOYTQBBDL-XUXIUFHCSA-N
MW374.43 g/mol
LogP1.97
Rot. Bonds6

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

ethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 169193558) has the molecular formula C18H28F2N2O4 and a molecular weight of 374.43 g/mol. Its IUPAC name is ethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-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-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID169193558
Molecular FormulaC18H28F2N2O4
Molecular Weight374.43 g/mol
Exact Mass374.20
IUPAC Nameethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-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
InChIInChI=1S/C18H28F2N2O4/c1-5-26-16(24)14-12-8-6-7-11(12)9-22(14)15(23)13(10(2)3)21-17(25)18(4,19)20/h10-14H,5-9H2,1-4H3,(H,21,25)/t11-,12-,13-,14-/m0/s1
InChIKeySGAHYHOYTQBBDL-XUXIUFHCSA-N
XLogP1.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-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-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 169193558) is ethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-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-methylbutanoyl]-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-methylbutanoyl]-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.
What is the InChIKey of ethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is SGAHYHOYTQBBDL-XUXIUFHCSA-N. The full InChI is InChI=1S/C18H28F2N2O4/c1-5-26-16(24)14-12-8-6-7-11(12)9-22(14)15(23)13(10(2)3)21-17(25)18(4,19)20/h10-14H,5-9H2,1-4H3,(H,21,25)/t11-,12-,13-,14-/m0/s1.
What are the key properties of ethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
ethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 374.43 g/mol, XLogP of 1.97, 6 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-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 169193558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).