methyl (3S)-3-(1-acetamidoethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate

C23H34N2O5 — CID 59885512

IUPACmethyl (3S)-3-(1-acetamidoethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(c2ccc(OC)c(OC3CCCC3)c2)[C@](C)(C(C)NC(C)=O)C1
InChIInChI=1S/C23H34N2O5/c1-15(24-16(2)26)23(3)14-25(22(27)29-5)13-19(23)17-10-11-20(28-4)21(12-17)30-18-8-6-7-9-18/h10-12,15,18-19H,6-9,13-14H2,1-5H3,(H,24,26)/t15?,19?,23-/m0/s1
InChIKeyDKTUDQNJUIQFDN-LTSZJICASA-N
MW418.53 g/mol
LogP3.71
Rot. Bonds6

About methyl (3S)-3-(1-acetamidoethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate

methyl (3S)-3-(1-acetamidoethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate (PubChem CID 59885512) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is methyl (3S)-3-(1-acetamidoethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-(1-acetamidoethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
PubChem CID59885512
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Namemethyl (3S)-3-(1-acetamidoethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(c2ccc(OC)c(OC3CCCC3)c2)[C@](C)(C(C)NC(C)=O)C1
InChIInChI=1S/C23H34N2O5/c1-15(24-16(2)26)23(3)14-25(22(27)29-5)13-19(23)17-10-11-20(28-4)21(12-17)30-18-8-6-7-9-18/h10-12,15,18-19H,6-9,13-14H2,1-5H3,(H,24,26)/t15?,19?,23-/m0/s1
InChIKeyDKTUDQNJUIQFDN-LTSZJICASA-N
XLogP3.71
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S,4S)-3-(1-benzoyloxyethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
CID 142074508
dimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate
CID 10596608
[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 59902365
[1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 22246543
[(2S)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 10274498
2-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 22246627
methyl (3R)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 58594698
methyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate
CID 91326145
3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one
CID 22246448
methyl (3R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(methanesulfonamidomethyl)-3-methylpyrrolidine-1-carboxylate
CID 59885511
methyl (3R,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate;methyl (3R,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate;methyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxy-2-phenylethyl]-3-methylpyrrolidine-1-carboxylate;bis(methyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate)
CID 162224011
methyl (4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidine-1-carboxylate
CID 58622985

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(1-acetamidoethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-(1-acetamidoethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate (CID 59885512) is methyl (3S)-3-(1-acetamidoethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-(1-acetamidoethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-(1-acetamidoethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate is COC(=O)N1CC(c2ccc(OC)c(OC3CCCC3)c2)[C@](C)(C(C)NC(C)=O)C1.
What is the InChIKey of methyl (3S)-3-(1-acetamidoethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate?
The InChIKey is DKTUDQNJUIQFDN-LTSZJICASA-N. The full InChI is InChI=1S/C23H34N2O5/c1-15(24-16(2)26)23(3)14-25(22(27)29-5)13-19(23)17-10-11-20(28-4)21(12-17)30-18-8-6-7-9-18/h10-12,15,18-19H,6-9,13-14H2,1-5H3,(H,24,26)/t15?,19?,23-/m0/s1.
What are the key properties of methyl (3S)-3-(1-acetamidoethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate?
methyl (3S)-3-(1-acetamidoethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate has a molecular weight of 418.53 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(1-acetamidoethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59885512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).