[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate

C24H35NO6 — CID 59902365

IUPAC[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
SMILESCOc1ccc([C@@H]2CN(C(=O)[C@@H](C)OC(C)=O)C[C@@]2(C)[C@@H](C)O)cc1OC1CCCC1
InChIInChI=1S/C24H35NO6/c1-15(30-17(3)27)23(28)25-13-20(24(4,14-25)16(2)26)18-10-11-21(29-5)22(12-18)31-19-8-6-7-9-19/h10-12,15-16,19-20,26H,6-9,13-14H2,1-5H3/t15-,16-,20+,24+/m1/s1
InChIKeyYIFCCGKTBTTXPA-HEKCMURKSA-N
MW433.55 g/mol
LogP3.28
Rot. Bonds7

About [(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate

[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate (PubChem CID 59902365) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is [(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
PubChem CID59902365
Molecular FormulaC24H35NO6
Molecular Weight433.55 g/mol
Exact Mass433.25
IUPAC Name[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
SMILESCOc1ccc([C@@H]2CN(C(=O)[C@@H](C)OC(C)=O)C[C@@]2(C)[C@@H](C)O)cc1OC1CCCC1
InChIInChI=1S/C24H35NO6/c1-15(30-17(3)27)23(28)25-13-20(24(4,14-25)16(2)26)18-10-11-21(29-5)22(12-18)31-19-8-6-7-9-19/h10-12,15-16,19-20,26H,6-9,13-14H2,1-5H3/t15-,16-,20+,24+/m1/s1
InChIKeyYIFCCGKTBTTXPA-HEKCMURKSA-N
XLogP3.28
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate (CID 59902365) is [(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate is COc1ccc([C@@H]2CN(C(=O)[C@@H](C)OC(C)=O)C[C@@]2(C)[C@@H](C)O)cc1OC1CCCC1.
What is the InChIKey of [(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate?
The InChIKey is YIFCCGKTBTTXPA-HEKCMURKSA-N. The full InChI is InChI=1S/C24H35NO6/c1-15(30-17(3)27)23(28)25-13-20(24(4,14-25)16(2)26)18-10-11-21(29-5)22(12-18)31-19-8-6-7-9-19/h10-12,15-16,19-20,26H,6-9,13-14H2,1-5H3/t15-,16-,20+,24+/m1/s1.
What are the key properties of [(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate?
[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate has a molecular weight of 433.55 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 59902365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).