(4-methoxyphenyl)methyl N-[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylcarbamate

C32H38N2O6 — CID 54265816

IUPAC(4-methoxyphenyl)methyl N-[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylcarbamate
SMILESCCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)C[C@H]1c1ccc(OC)cc1)C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C32H38N2O6/c1-4-15-33(32(35)38-21-23-5-10-27(36-2)11-6-23)16-17-34-20-26(25-9-14-30-31(19-25)40-22-39-30)18-29(34)24-7-12-28(37-3)13-8-24/h5-14,19,26,29H,4,15-18,20-22H2,1-3H3/t26-,29+/m1/s1
InChIKeyRGRDXRJDGLUBIA-UHSQPCAPSA-N
MW546.66 g/mol
LogP6.01
Rot. Bonds11

About (4-methoxyphenyl)methyl N-[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylcarbamate

(4-methoxyphenyl)methyl N-[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylcarbamate (PubChem CID 54265816) has the molecular formula C32H38N2O6 and a molecular weight of 546.66 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl N-[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl N-[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylcarbamate
PubChem CID54265816
Molecular FormulaC32H38N2O6
Molecular Weight546.66 g/mol
Exact Mass546.27
IUPAC Name(4-methoxyphenyl)methyl N-[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylcarbamate
SMILESCCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)C[C@H]1c1ccc(OC)cc1)C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C32H38N2O6/c1-4-15-33(32(35)38-21-23-5-10-27(36-2)11-6-23)16-17-34-20-26(25-9-14-30-31(19-25)40-22-39-30)18-29(34)24-7-12-28(37-3)13-8-24/h5-14,19,26,29H,4,15-18,20-22H2,1-3H3/t26-,29+/m1/s1
InChIKeyRGRDXRJDGLUBIA-UHSQPCAPSA-N
XLogP6.01
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylbutanamide
CID 150904680
2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide
CID 57304896
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[phenylmethoxycarbonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 54366666
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethoxycarbonyl(propyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54495129
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine
CID 56996279
(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-butoxyethyl)-2-(4-methoxyphenyl)-N-methylpyrrolidine-1-carboxamide
CID 150471869
4-(1,3-benzodioxol-5-yl)-1-[2-(dipropylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322792
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22872145
2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide
CID 142120366
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[3-(dipropylamino)-3-oxopropyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 11799440
ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane
CID 142120457
(2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54060784

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl N-[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylcarbamate?
The IUPAC name of (4-methoxyphenyl)methyl N-[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylcarbamate (CID 54265816) is (4-methoxyphenyl)methyl N-[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylcarbamate.
What is the SMILES notation for (4-methoxyphenyl)methyl N-[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylcarbamate?
The canonical SMILES for (4-methoxyphenyl)methyl N-[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylcarbamate is CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)C[C@H]1c1ccc(OC)cc1)C(=O)OCc1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl N-[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylcarbamate?
The InChIKey is RGRDXRJDGLUBIA-UHSQPCAPSA-N. The full InChI is InChI=1S/C32H38N2O6/c1-4-15-33(32(35)38-21-23-5-10-27(36-2)11-6-23)16-17-34-20-26(25-9-14-30-31(19-25)40-22-39-30)18-29(34)24-7-12-28(37-3)13-8-24/h5-14,19,26,29H,4,15-18,20-22H2,1-3H3/t26-,29+/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl N-[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylcarbamate?
(4-methoxyphenyl)methyl N-[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylcarbamate has a molecular weight of 546.66 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl N-[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylcarbamate is sourced from PubChem (CID 54265816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).