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

C14H16F2N4O2 — CID 163284123

IUPACprop-2-enyl 2-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyrimidine-5-carboxylate
SMILESC=CCOC(=O)c1cnc(N2CC[C@@H]3NCC(F)(F)[C@@H]32)nc1
InChIInChI=1S/C14H16F2N4O2/c1-2-5-22-12(21)9-6-17-13(18-7-9)20-4-3-10-11(20)14(15,16)8-19-10/h2,6-7,10-11,19H,1,3-5,8H2/t10-,11+/m0/s1
InChIKeyFFSMNQBGXWBZFC-WDEREUQCSA-N
MW310.30 g/mol
LogP1.01
Rot. Bonds4

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

prop-2-enyl 2-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyrimidine-5-carboxylate (PubChem CID 163284123) has the molecular formula C14H16F2N4O2 and a molecular weight of 310.30 g/mol. Its IUPAC name is prop-2-enyl 2-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyrimidine-5-carboxylate
PubChem CID163284123
Molecular FormulaC14H16F2N4O2
Molecular Weight310.30 g/mol
Exact Mass310.12
IUPAC Nameprop-2-enyl 2-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyrimidine-5-carboxylate
SMILESC=CCOC(=O)c1cnc(N2CC[C@@H]3NCC(F)(F)[C@@H]32)nc1
InChIInChI=1S/C14H16F2N4O2/c1-2-5-22-12(21)9-6-17-13(18-7-9)20-4-3-10-11(20)14(15,16)8-19-10/h2,6-7,10-11,19H,1,3-5,8H2/t10-,11+/m0/s1
InChIKeyFFSMNQBGXWBZFC-WDEREUQCSA-N
XLogP1.01
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of prop-2-enyl 2-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyrimidine-5-carboxylate (CID 163284123) is prop-2-enyl 2-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyrimidine-5-carboxylate is C=CCOC(=O)c1cnc(N2CC[C@@H]3NCC(F)(F)[C@@H]32)nc1.
What is the InChIKey of prop-2-enyl 2-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyrimidine-5-carboxylate?
The InChIKey is FFSMNQBGXWBZFC-WDEREUQCSA-N. The full InChI is InChI=1S/C14H16F2N4O2/c1-2-5-22-12(21)9-6-17-13(18-7-9)20-4-3-10-11(20)14(15,16)8-19-10/h2,6-7,10-11,19H,1,3-5,8H2/t10-,11+/m0/s1.
What are the key properties of prop-2-enyl 2-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyrimidine-5-carboxylate?
prop-2-enyl 2-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyrimidine-5-carboxylate has a molecular weight of 310.30 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 163284123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).