benzyl 3,3-difluoro-5-(methoxymethylidene)-3a,4,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

C17H19F2NO3 — CID 163283987

IUPACbenzyl 3,3-difluoro-5-(methoxymethylidene)-3a,4,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
SMILESCOC=C1CC2C(C1)C(F)(F)CN2C(=O)OCc1ccccc1
InChIInChI=1S/C17H19F2NO3/c1-22-9-13-7-14-15(8-13)20(11-17(14,18)19)16(21)23-10-12-5-3-2-4-6-12/h2-6,9,14-15H,7-8,10-11H2,1H3
InChIKeyMEFVZCMJPNYPCI-UHFFFAOYSA-N
MW323.34 g/mol
LogP3.58
Rot. Bonds3

About benzyl 3,3-difluoro-5-(methoxymethylidene)-3a,4,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

benzyl 3,3-difluoro-5-(methoxymethylidene)-3a,4,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (PubChem CID 163283987) has the molecular formula C17H19F2NO3 and a molecular weight of 323.34 g/mol. Its IUPAC name is benzyl 3,3-difluoro-5-(methoxymethylidene)-3a,4,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3,3-difluoro-5-(methoxymethylidene)-3a,4,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
PubChem CID163283987
Molecular FormulaC17H19F2NO3
Molecular Weight323.34 g/mol
Exact Mass323.13
IUPAC Namebenzyl 3,3-difluoro-5-(methoxymethylidene)-3a,4,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
SMILESCOC=C1CC2C(C1)C(F)(F)CN2C(=O)OCc1ccccc1
InChIInChI=1S/C17H19F2NO3/c1-22-9-13-7-14-15(8-13)20(11-17(14,18)19)16(21)23-10-12-5-3-2-4-6-12/h2-6,9,14-15H,7-8,10-11H2,1H3
InChIKeyMEFVZCMJPNYPCI-UHFFFAOYSA-N
XLogP3.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 5-O-tert-butyl (3aR,6aR)-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,5-dicarboxylate
CID 163283934
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
benzyl (3aS,7aR)-3,3-difluoro-5-[3-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine-1-carboxylate
CID 163284332
benzyl (3aS,6aR)-3,3-difluoro-4-oxo-5-trityl-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate
CID 163284057
benzyl (3aS,6aR)-5-(3-amino-2,2-dimethyl-3-oxopropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate
CID 163284019
1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate
CID 71305291
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58786847
benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167742193
2-O-benzyl 8-O-tert-butyl (3S)-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate
CID 124518922
benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate
CID 177327029

Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-difluoro-5-(methoxymethylidene)-3a,4,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The IUPAC name of benzyl 3,3-difluoro-5-(methoxymethylidene)-3a,4,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (CID 163283987) is benzyl 3,3-difluoro-5-(methoxymethylidene)-3a,4,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.
What is the SMILES notation for benzyl 3,3-difluoro-5-(methoxymethylidene)-3a,4,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The canonical SMILES for benzyl 3,3-difluoro-5-(methoxymethylidene)-3a,4,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is COC=C1CC2C(C1)C(F)(F)CN2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3,3-difluoro-5-(methoxymethylidene)-3a,4,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The InChIKey is MEFVZCMJPNYPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO3/c1-22-9-13-7-14-15(8-13)20(11-17(14,18)19)16(21)23-10-12-5-3-2-4-6-12/h2-6,9,14-15H,7-8,10-11H2,1H3.
What are the key properties of benzyl 3,3-difluoro-5-(methoxymethylidene)-3a,4,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
benzyl 3,3-difluoro-5-(methoxymethylidene)-3a,4,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate has a molecular weight of 323.34 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3-difluoro-5-(methoxymethylidene)-3a,4,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 163283987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).