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

C15H22F2N2O2 — CID 163284143

IUPACprop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-methylcyclobutane-1-carboxylate
SMILESC=CCOC(=O)C1(C)CC(N2CC[C@@H]3NCC(F)(F)[C@@H]32)C1
InChIInChI=1S/C15H22F2N2O2/c1-3-6-21-13(20)14(2)7-10(8-14)19-5-4-11-12(19)15(16,17)9-18-11/h3,10-12,18H,1,4-9H2,2H3/t10?,11-,12+,14?/m0/s1
InChIKeySDOWRCINBAYXHI-MRFPXMQZSA-N
MW300.35 g/mol
LogP1.57
Rot. Bonds4

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

prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-methylcyclobutane-1-carboxylate (PubChem CID 163284143) has the molecular formula C15H22F2N2O2 and a molecular weight of 300.35 g/mol. Its IUPAC name is prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-methylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-methylcyclobutane-1-carboxylate
PubChem CID163284143
Molecular FormulaC15H22F2N2O2
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Nameprop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-methylcyclobutane-1-carboxylate
SMILESC=CCOC(=O)C1(C)CC(N2CC[C@@H]3NCC(F)(F)[C@@H]32)C1
InChIInChI=1S/C15H22F2N2O2/c1-3-6-21-13(20)14(2)7-10(8-14)19-5-4-11-12(19)15(16,17)9-18-11/h3,10-12,18H,1,4-9H2,2H3/t10?,11-,12+,14?/m0/s1
InChIKeySDOWRCINBAYXHI-MRFPXMQZSA-N
XLogP1.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.57
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 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-methylcyclobutane-1-carboxylate?
The IUPAC name of prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-methylcyclobutane-1-carboxylate (CID 163284143) is prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-methylcyclobutane-1-carboxylate.
What is the SMILES notation for prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-methylcyclobutane-1-carboxylate?
The canonical SMILES for prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-methylcyclobutane-1-carboxylate is C=CCOC(=O)C1(C)CC(N2CC[C@@H]3NCC(F)(F)[C@@H]32)C1.
What is the InChIKey of prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-methylcyclobutane-1-carboxylate?
The InChIKey is SDOWRCINBAYXHI-MRFPXMQZSA-N. The full InChI is InChI=1S/C15H22F2N2O2/c1-3-6-21-13(20)14(2)7-10(8-14)19-5-4-11-12(19)15(16,17)9-18-11/h3,10-12,18H,1,4-9H2,2H3/t10?,11-,12+,14?/m0/s1.
What are the key properties of prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-methylcyclobutane-1-carboxylate?
prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-methylcyclobutane-1-carboxylate has a molecular weight of 300.35 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-methylcyclobutane-1-carboxylate is sourced from PubChem (CID 163284143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).