[1-benzyl-4-[(1-methylpyrrole-2-carbonyl)oxymethyl]pyrrolidin-3-yl]methyl 1-methylpyrrole-2-carboxylate

C25H29N3O4 — CID 75395315

IUPAC[1-benzyl-4-[(1-methylpyrrole-2-carbonyl)oxymethyl]pyrrolidin-3-yl]methyl 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC1CN(Cc2ccccc2)CC1COC(=O)c1cccn1C
InChIInChI=1S/C25H29N3O4/c1-26-12-6-10-22(26)24(29)31-17-20-15-28(14-19-8-4-3-5-9-19)16-21(20)18-32-25(30)23-11-7-13-27(23)2/h3-13,20-21H,14-18H2,1-2H3
InChIKeyOWUFFXUHHAWYCC-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.13
Rot. Bonds8

About [1-benzyl-4-[(1-methylpyrrole-2-carbonyl)oxymethyl]pyrrolidin-3-yl]methyl 1-methylpyrrole-2-carboxylate

[1-benzyl-4-[(1-methylpyrrole-2-carbonyl)oxymethyl]pyrrolidin-3-yl]methyl 1-methylpyrrole-2-carboxylate (PubChem CID 75395315) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is [1-benzyl-4-[(1-methylpyrrole-2-carbonyl)oxymethyl]pyrrolidin-3-yl]methyl 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-benzyl-4-[(1-methylpyrrole-2-carbonyl)oxymethyl]pyrrolidin-3-yl]methyl 1-methylpyrrole-2-carboxylate
PubChem CID75395315
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name[1-benzyl-4-[(1-methylpyrrole-2-carbonyl)oxymethyl]pyrrolidin-3-yl]methyl 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC1CN(Cc2ccccc2)CC1COC(=O)c1cccn1C
InChIInChI=1S/C25H29N3O4/c1-26-12-6-10-22(26)24(29)31-17-20-15-28(14-19-8-4-3-5-9-19)16-21(20)18-32-25(30)23-11-7-13-27(23)2/h3-13,20-21H,14-18H2,1-2H3
InChIKeyOWUFFXUHHAWYCC-UHFFFAOYSA-N
XLogP3.13
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-benzyl-4-[(1-methylpyrrole-2-carbonyl)oxymethyl]pyrrolidin-3-yl]methyl 1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

[(3R,4R)-1-benzyl-4-(furan-3-carbonyloxymethyl)pyrrolidin-3-yl]methyl furan-3-carboxylate
CID 97251034
[(3S,4R)-1-benzyl-4-(furan-3-carbonyloxymethyl)pyrrolidin-3-yl]methyl furan-3-carboxylate
CID 97251032
9H-fluoren-9-ylmethyl 1-methylpyrrole-2-carboxylate
CID 175706774
3-(1-methylpyrrole-2-carbonyl)oxypropyl 1-methylpyrrole-2-carboxylate
CID 55400779
[1-benzyl-4-(pent-4-enoyloxymethyl)pyrrolidin-3-yl]methyl pent-4-enoate
CID 75395316
[1-benzyl-4-(4-ethoxybutanoyloxymethyl)pyrrolidin-3-yl]methyl 4-ethoxybutanoate
CID 71905698
[2-(N-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 55307547
(3S,4R)-1-benzyl-4-ethylpyrrolidin-3-ol
CID 57045077
1-benzyl-4-ethylpyrrolidin-3-ol
CID 18939335
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 68912699
(3R,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-ol;(Z)-but-2-enedioic acid
CID 70563777

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-4-[(1-methylpyrrole-2-carbonyl)oxymethyl]pyrrolidin-3-yl]methyl 1-methylpyrrole-2-carboxylate?
The IUPAC name of [1-benzyl-4-[(1-methylpyrrole-2-carbonyl)oxymethyl]pyrrolidin-3-yl]methyl 1-methylpyrrole-2-carboxylate (CID 75395315) is [1-benzyl-4-[(1-methylpyrrole-2-carbonyl)oxymethyl]pyrrolidin-3-yl]methyl 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [1-benzyl-4-[(1-methylpyrrole-2-carbonyl)oxymethyl]pyrrolidin-3-yl]methyl 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [1-benzyl-4-[(1-methylpyrrole-2-carbonyl)oxymethyl]pyrrolidin-3-yl]methyl 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC1CN(Cc2ccccc2)CC1COC(=O)c1cccn1C.
What is the InChIKey of [1-benzyl-4-[(1-methylpyrrole-2-carbonyl)oxymethyl]pyrrolidin-3-yl]methyl 1-methylpyrrole-2-carboxylate?
The InChIKey is OWUFFXUHHAWYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-26-12-6-10-22(26)24(29)31-17-20-15-28(14-19-8-4-3-5-9-19)16-21(20)18-32-25(30)23-11-7-13-27(23)2/h3-13,20-21H,14-18H2,1-2H3.
What are the key properties of [1-benzyl-4-[(1-methylpyrrole-2-carbonyl)oxymethyl]pyrrolidin-3-yl]methyl 1-methylpyrrole-2-carboxylate?
[1-benzyl-4-[(1-methylpyrrole-2-carbonyl)oxymethyl]pyrrolidin-3-yl]methyl 1-methylpyrrole-2-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-4-[(1-methylpyrrole-2-carbonyl)oxymethyl]pyrrolidin-3-yl]methyl 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 75395315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).