1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(aminomethylidene)-3-ethylimino-4-morpholin-4-yl-4-oxobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C21H29F6N5O4 — CID 162596533

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(aminomethylidene)-3-ethylimino-4-morpholin-4-yl-4-oxobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC/N=C(/C(=O)N1CCOCC1)C(=CN)CN1CC2CN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2C1
InChIInChI=1S/C21H29F6N5O4/c1-2-29-16(17(33)31-3-5-35-6-4-31)13(7-28)8-30-9-14-11-32(12-15(14)10-30)19(34)36-18(20(22,23)24)21(25,26)27/h7,14-15,18H,2-6,8-12,28H2,1H3/b13-7?,29-16+
InChIKeyKZDAATBQKFOMED-MVXOVWBOSA-N
MW529.48 g/mol
LogP1.64
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(aminomethylidene)-3-ethylimino-4-morpholin-4-yl-4-oxobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(aminomethylidene)-3-ethylimino-4-morpholin-4-yl-4-oxobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 162596533) has the molecular formula C21H29F6N5O4 and a molecular weight of 529.48 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(aminomethylidene)-3-ethylimino-4-morpholin-4-yl-4-oxobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(aminomethylidene)-3-ethylimino-4-morpholin-4-yl-4-oxobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID162596533
Molecular FormulaC21H29F6N5O4
Molecular Weight529.48 g/mol
Exact Mass529.21
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(aminomethylidene)-3-ethylimino-4-morpholin-4-yl-4-oxobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC/N=C(/C(=O)N1CCOCC1)C(=CN)CN1CC2CN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2C1
InChIInChI=1S/C21H29F6N5O4/c1-2-29-16(17(33)31-3-5-35-6-4-31)13(7-28)8-30-9-14-11-32(12-15(14)10-30)19(34)36-18(20(22,23)24)21(25,26)27/h7,14-15,18H,2-6,8-12,28H2,1H3/b13-7?,29-16+
InChIKeyKZDAATBQKFOMED-MVXOVWBOSA-N
XLogP1.64
TPSA100.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.48
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(aminomethylidene)-3-ethylimino-4-morpholin-4-yl-4-oxobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(aminomethylidene)-3-ethylimino-4-morpholin-4-yl-4-oxobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(aminomethylidene)-3-ethylimino-4-morpholin-4-yl-4-oxobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 162596533) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(aminomethylidene)-3-ethylimino-4-morpholin-4-yl-4-oxobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(aminomethylidene)-3-ethylimino-4-morpholin-4-yl-4-oxobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(aminomethylidene)-3-ethylimino-4-morpholin-4-yl-4-oxobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC/N=C(/C(=O)N1CCOCC1)C(=CN)CN1CC2CN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(aminomethylidene)-3-ethylimino-4-morpholin-4-yl-4-oxobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is KZDAATBQKFOMED-MVXOVWBOSA-N. The full InChI is InChI=1S/C21H29F6N5O4/c1-2-29-16(17(33)31-3-5-35-6-4-31)13(7-28)8-30-9-14-11-32(12-15(14)10-30)19(34)36-18(20(22,23)24)21(25,26)27/h7,14-15,18H,2-6,8-12,28H2,1H3/b13-7?,29-16+.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(aminomethylidene)-3-ethylimino-4-morpholin-4-yl-4-oxobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(aminomethylidene)-3-ethylimino-4-morpholin-4-yl-4-oxobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 529.48 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(aminomethylidene)-3-ethylimino-4-morpholin-4-yl-4-oxobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 162596533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).