(4-methoxycarbonylphenyl) (3R,4R)-3-formyl-4-(furan-2-yl)pyrrolidine-1-carboxylate

C18H17NO6 — CID 91343396

IUPAC(4-methoxycarbonylphenyl) (3R,4R)-3-formyl-4-(furan-2-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)N2C[C@H](c3ccco3)[C@@H](C=O)C2)cc1
InChIInChI=1S/C18H17NO6/c1-23-17(21)12-4-6-14(7-5-12)25-18(22)19-9-13(11-20)15(10-19)16-3-2-8-24-16/h2-8,11,13,15H,9-10H2,1H3/t13-,15+/m1/s1
InChIKeySLVAADAPMQTREN-HIFRSBDPSA-N
MW343.34 g/mol
LogP2.48
Rot. Bonds4

About (4-methoxycarbonylphenyl) (3R,4R)-3-formyl-4-(furan-2-yl)pyrrolidine-1-carboxylate

(4-methoxycarbonylphenyl) (3R,4R)-3-formyl-4-(furan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 91343396) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) (3R,4R)-3-formyl-4-(furan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) (3R,4R)-3-formyl-4-(furan-2-yl)pyrrolidine-1-carboxylate
PubChem CID91343396
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name(4-methoxycarbonylphenyl) (3R,4R)-3-formyl-4-(furan-2-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)N2C[C@H](c3ccco3)[C@@H](C=O)C2)cc1
InChIInChI=1S/C18H17NO6/c1-23-17(21)12-4-6-14(7-5-12)25-18(22)19-9-13(11-20)15(10-19)16-3-2-8-24-16/h2-8,11,13,15H,9-10H2,1H3/t13-,15+/m1/s1
InChIKeySLVAADAPMQTREN-HIFRSBDPSA-N
XLogP2.48
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(4-methoxycarbonylphenyl) 3-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 174554951
(4-methoxycarbonylphenyl) (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 68911676
(4-methoxycarbonylphenyl) (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpyrrolidine-1-carboxylate
CID 68911686
(4-methoxycarbonylphenyl) 4-methylpiperidine-1-carboxylate
CID 70372833
(4-methoxycarbonylphenyl) 3-(azidomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 174540465
methyl 4-chloro-3-[[2-(furan-2-yl)cyclopropanecarbonyl]amino]benzoate
CID 86851547
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
methyl (3R,4R)-4-(furan-2-yl)pyrrolidine-3-carboxylate
CID 129413863
cis-(1R,2R)-2-(furan-2-yl)-4-oxocyclopentane-1-carbaldehyde
CID 101079486
methyl 4-methoxycarbonyloxybenzoate
CID 584598
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
methyl 4-(2-cyano-3-formylazetidin-1-yl)benzoate
CID 162742083

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) (3R,4R)-3-formyl-4-(furan-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) (3R,4R)-3-formyl-4-(furan-2-yl)pyrrolidine-1-carboxylate (CID 91343396) is (4-methoxycarbonylphenyl) (3R,4R)-3-formyl-4-(furan-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) (3R,4R)-3-formyl-4-(furan-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) (3R,4R)-3-formyl-4-(furan-2-yl)pyrrolidine-1-carboxylate is COC(=O)c1ccc(OC(=O)N2C[C@H](c3ccco3)[C@@H](C=O)C2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) (3R,4R)-3-formyl-4-(furan-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is SLVAADAPMQTREN-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H17NO6/c1-23-17(21)12-4-6-14(7-5-12)25-18(22)19-9-13(11-20)15(10-19)16-3-2-8-24-16/h2-8,11,13,15H,9-10H2,1H3/t13-,15+/m1/s1.
What are the key properties of (4-methoxycarbonylphenyl) (3R,4R)-3-formyl-4-(furan-2-yl)pyrrolidine-1-carboxylate?
(4-methoxycarbonylphenyl) (3R,4R)-3-formyl-4-(furan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 343.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) (3R,4R)-3-formyl-4-(furan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 91343396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).