prop-2-enyl 1-[[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]cyclopropane-1-carboxylate

C14H20F2N2O2 — CID 163284116

IUPACprop-2-enyl 1-[[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]cyclopropane-1-carboxylate
SMILESC=CCOC(=O)C1(CN2CC[C@@H]3NCC(F)(F)[C@@H]32)CC1
InChIInChI=1S/C14H20F2N2O2/c1-2-7-20-12(19)13(4-5-13)9-18-6-3-10-11(18)14(15,16)8-17-10/h2,10-11,17H,1,3-9H2/t10-,11+/m0/s1
InChIKeyBXAREIHTPXLTHN-WDEREUQCSA-N
MW286.32 g/mol
LogP1.18
Rot. Bonds5

About prop-2-enyl 1-[[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]cyclopropane-1-carboxylate

prop-2-enyl 1-[[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 163284116) has the molecular formula C14H20F2N2O2 and a molecular weight of 286.32 g/mol. Its IUPAC name is prop-2-enyl 1-[[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-[[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]cyclopropane-1-carboxylate
PubChem CID163284116
Molecular FormulaC14H20F2N2O2
Molecular Weight286.32 g/mol
Exact Mass286.15
IUPAC Nameprop-2-enyl 1-[[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]cyclopropane-1-carboxylate
SMILESC=CCOC(=O)C1(CN2CC[C@@H]3NCC(F)(F)[C@@H]32)CC1
InChIInChI=1S/C14H20F2N2O2/c1-2-7-20-12(19)13(4-5-13)9-18-6-3-10-11(18)14(15,16)8-17-10/h2,10-11,17H,1,3-9H2/t10-,11+/m0/s1
InChIKeyBXAREIHTPXLTHN-WDEREUQCSA-N
XLogP1.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 prop-2-enyl 1-[[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of prop-2-enyl 1-[[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]cyclopropane-1-carboxylate (CID 163284116) is prop-2-enyl 1-[[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for prop-2-enyl 1-[[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for prop-2-enyl 1-[[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]cyclopropane-1-carboxylate is C=CCOC(=O)C1(CN2CC[C@@H]3NCC(F)(F)[C@@H]32)CC1.
What is the InChIKey of prop-2-enyl 1-[[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]cyclopropane-1-carboxylate?
The InChIKey is BXAREIHTPXLTHN-WDEREUQCSA-N. The full InChI is InChI=1S/C14H20F2N2O2/c1-2-7-20-12(19)13(4-5-13)9-18-6-3-10-11(18)14(15,16)8-17-10/h2,10-11,17H,1,3-9H2/t10-,11+/m0/s1.
What are the key properties of prop-2-enyl 1-[[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]cyclopropane-1-carboxylate?
prop-2-enyl 1-[[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 286.32 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-[[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 163284116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).