methyl 4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(2-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate

C25H31NO5 — CID 70159172

IUPACmethyl 4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(2-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(c2ccc(OC)c(OC3Cc4ccccc4C3)c2)C(C)(CCO)C1
InChIInChI=1S/C25H31NO5/c1-25(10-11-27)16-26(24(28)30-3)15-21(25)19-8-9-22(29-2)23(14-19)31-20-12-17-6-4-5-7-18(17)13-20/h4-9,14,20-21,27H,10-13,15-16H2,1-3H3
InChIKeyXWCBCJXRTFLXGK-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.80
Rot. Bonds6

About methyl 4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(2-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate

methyl 4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(2-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate (PubChem CID 70159172) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is methyl 4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(2-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(2-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate
PubChem CID70159172
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Namemethyl 4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(2-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(c2ccc(OC)c(OC3Cc4ccccc4C3)c2)C(C)(CCO)C1
InChIInChI=1S/C25H31NO5/c1-25(10-11-27)16-26(24(28)30-3)15-21(25)19-8-9-22(29-2)23(14-19)31-20-12-17-6-4-5-7-18(17)13-20/h4-9,14,20-21,27H,10-13,15-16H2,1-3H3
InChIKeyXWCBCJXRTFLXGK-UHFFFAOYSA-N
XLogP3.80
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 58594698
methyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
CID 59885508
2-amino-1-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone
CID 10180714
methyl (3R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(methanesulfonamidomethyl)-3-methylpyrrolidine-1-carboxylate
CID 59885511
1-[4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methylphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-3-hydroxypropan-1-one
CID 142074422
dimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate
CID 10596608
benzyl N-[2-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 10303060
methyl (3S,4S)-3-(1-benzoyloxyethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
CID 142074508
methyl (3S)-3-(1-acetamidoethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
CID 59885512
methyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate
CID 91326145
methyl (3S,4R)-3-(1-hydroxyethyl)-4-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate
CID 10003440
methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylpropoxy)phenyl]-3-methylpyrrolidine-1-carboxylate
CID 10094057

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(2-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl 4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(2-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate (CID 70159172) is methyl 4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(2-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(2-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl 4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(2-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate is COC(=O)N1CC(c2ccc(OC)c(OC3Cc4ccccc4C3)c2)C(C)(CCO)C1.
What is the InChIKey of methyl 4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(2-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate?
The InChIKey is XWCBCJXRTFLXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-25(10-11-27)16-26(24(28)30-3)15-21(25)19-8-9-22(29-2)23(14-19)31-20-12-17-6-4-5-7-18(17)13-20/h4-9,14,20-21,27H,10-13,15-16H2,1-3H3.
What are the key properties of methyl 4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(2-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate?
methyl 4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(2-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(2-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 70159172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).