[(3S,4R)-1-benzyl-4-(furan-3-carbonyloxymethyl)pyrrolidin-3-yl]methyl furan-3-carboxylate

C23H23NO6 — CID 97251032

IUPAC[(3S,4R)-1-benzyl-4-(furan-3-carbonyloxymethyl)pyrrolidin-3-yl]methyl furan-3-carboxylate
SMILESO=C(OC[C@@H]1CN(Cc2ccccc2)C[C@@H]1COC(=O)c1ccoc1)c1ccoc1
InChIInChI=1S/C23H23NO6/c25-22(18-6-8-27-13-18)29-15-20-11-24(10-17-4-2-1-3-5-17)12-21(20)16-30-23(26)19-7-9-28-14-19/h1-9,13-14,20-21H,10-12,15-16H2/t20-,21+
InChIKeyMQKWBSWVQUYDSV-OYRHEFFESA-N
MW409.44 g/mol
LogP3.63
Rot. Bonds8

About [(3S,4R)-1-benzyl-4-(furan-3-carbonyloxymethyl)pyrrolidin-3-yl]methyl furan-3-carboxylate

[(3S,4R)-1-benzyl-4-(furan-3-carbonyloxymethyl)pyrrolidin-3-yl]methyl furan-3-carboxylate (PubChem CID 97251032) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is [(3S,4R)-1-benzyl-4-(furan-3-carbonyloxymethyl)pyrrolidin-3-yl]methyl furan-3-carboxylate.

Molecular Properties

Compound Name[(3S,4R)-1-benzyl-4-(furan-3-carbonyloxymethyl)pyrrolidin-3-yl]methyl furan-3-carboxylate
PubChem CID97251032
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name[(3S,4R)-1-benzyl-4-(furan-3-carbonyloxymethyl)pyrrolidin-3-yl]methyl furan-3-carboxylate
SMILESO=C(OC[C@@H]1CN(Cc2ccccc2)C[C@@H]1COC(=O)c1ccoc1)c1ccoc1
InChIInChI=1S/C23H23NO6/c25-22(18-6-8-27-13-18)29-15-20-11-24(10-17-4-2-1-3-5-17)12-21(20)16-30-23(26)19-7-9-28-14-19/h1-9,13-14,20-21H,10-12,15-16H2/t20-,21+
InChIKeyMQKWBSWVQUYDSV-OYRHEFFESA-N
XLogP3.63
TPSA82.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R,4R)-1-benzyl-4-(furan-3-carbonyloxymethyl)pyrrolidin-3-yl]methyl furan-3-carboxylate
CID 97251034
[1-benzyl-4-[(1-methylpyrrole-2-carbonyl)oxymethyl]pyrrolidin-3-yl]methyl 1-methylpyrrole-2-carboxylate
CID 75395315
[1-benzyl-4-(pent-4-enoyloxymethyl)pyrrolidin-3-yl]methyl pent-4-enoate
CID 75395316
[(2R)-4-benzylmorpholin-2-yl]methyl benzoate
CID 54346550
[1-benzyl-4-(4-ethoxybutanoyloxymethyl)pyrrolidin-3-yl]methyl 4-ethoxybutanoate
CID 71905698
(3R,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-ol;(Z)-but-2-enedioic acid
CID 70563777
(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11579361
(1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride
CID 44533091
1-phenylpropan-2-yl furan-3-carboxylate
CID 60617101
(3S,4R)-1-benzyl-4-ethylpyrrolidin-3-ol
CID 57045077
1-benzyl-4-ethylpyrrolidin-3-ol
CID 18939335
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-benzyl-4-(furan-3-carbonyloxymethyl)pyrrolidin-3-yl]methyl furan-3-carboxylate?
The IUPAC name of [(3S,4R)-1-benzyl-4-(furan-3-carbonyloxymethyl)pyrrolidin-3-yl]methyl furan-3-carboxylate (CID 97251032) is [(3S,4R)-1-benzyl-4-(furan-3-carbonyloxymethyl)pyrrolidin-3-yl]methyl furan-3-carboxylate.
What is the SMILES notation for [(3S,4R)-1-benzyl-4-(furan-3-carbonyloxymethyl)pyrrolidin-3-yl]methyl furan-3-carboxylate?
The canonical SMILES for [(3S,4R)-1-benzyl-4-(furan-3-carbonyloxymethyl)pyrrolidin-3-yl]methyl furan-3-carboxylate is O=C(OC[C@@H]1CN(Cc2ccccc2)C[C@@H]1COC(=O)c1ccoc1)c1ccoc1.
What is the InChIKey of [(3S,4R)-1-benzyl-4-(furan-3-carbonyloxymethyl)pyrrolidin-3-yl]methyl furan-3-carboxylate?
The InChIKey is MQKWBSWVQUYDSV-OYRHEFFESA-N. The full InChI is InChI=1S/C23H23NO6/c25-22(18-6-8-27-13-18)29-15-20-11-24(10-17-4-2-1-3-5-17)12-21(20)16-30-23(26)19-7-9-28-14-19/h1-9,13-14,20-21H,10-12,15-16H2/t20-,21+.
What are the key properties of [(3S,4R)-1-benzyl-4-(furan-3-carbonyloxymethyl)pyrrolidin-3-yl]methyl furan-3-carboxylate?
[(3S,4R)-1-benzyl-4-(furan-3-carbonyloxymethyl)pyrrolidin-3-yl]methyl furan-3-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-benzyl-4-(furan-3-carbonyloxymethyl)pyrrolidin-3-yl]methyl furan-3-carboxylate is sourced from PubChem (CID 97251032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).