prop-1-en-2-yl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

C19H22Cl2FNO2 — CID 66837713

IUPACprop-1-en-2-yl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESC=C(C)OC(=O)N1C[C@H]2CC(CCF)C[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C19H22Cl2FNO2/c1-12(2)25-18(24)23-10-15-7-13(5-6-22)9-19(15,11-23)14-3-4-16(20)17(21)8-14/h3-4,8,13,15H,1,5-7,9-11H2,2H3/t13?,15-,19+/m1/s1
InChIKeyRVFUUOLEGPVYOD-NRYXDWBNSA-N
MW386.29 g/mol
LogP5.60
Rot. Bonds4

About prop-1-en-2-yl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

prop-1-en-2-yl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 66837713) has the molecular formula C19H22Cl2FNO2 and a molecular weight of 386.29 g/mol. Its IUPAC name is prop-1-en-2-yl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID66837713
Molecular FormulaC19H22Cl2FNO2
Molecular Weight386.29 g/mol
Exact Mass385.10
IUPAC Nameprop-1-en-2-yl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESC=C(C)OC(=O)N1C[C@H]2CC(CCF)C[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C19H22Cl2FNO2/c1-12(2)25-18(24)23-10-15-7-13(5-6-22)9-19(15,11-23)14-3-4-16(20)17(21)8-14/h3-4,8,13,15H,1,5-7,9-11H2,2H3/t13?,15-,19+/m1/s1
InChIKeyRVFUUOLEGPVYOD-NRYXDWBNSA-N
XLogP5.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.29
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of prop-1-en-2-yl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 66837713) is prop-1-en-2-yl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for prop-1-en-2-yl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for prop-1-en-2-yl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is C=C(C)OC(=O)N1C[C@H]2CC(CCF)C[C@@]2(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of prop-1-en-2-yl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is RVFUUOLEGPVYOD-NRYXDWBNSA-N. The full InChI is InChI=1S/C19H22Cl2FNO2/c1-12(2)25-18(24)23-10-15-7-13(5-6-22)9-19(15,11-23)14-3-4-16(20)17(21)8-14/h3-4,8,13,15H,1,5-7,9-11H2,2H3/t13?,15-,19+/m1/s1.
What are the key properties of prop-1-en-2-yl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
prop-1-en-2-yl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 386.29 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 66837713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).