ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methoxyphenyl]propanoate

C30H42ClNO5 — CID 58580986

IUPACethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methoxyphenyl]propanoate
SMILESCCOC(=O)CCc1c(OC)cccc1[C@@H](CC)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(Cl)c1
InChIInChI=1S/C30H42ClNO5/c1-5-28(25-10-7-11-29(35-4)26(25)14-15-30(34)36-6-2)37-20-24(33)19-32-16-8-9-23(32)17-22-13-12-21(3)27(31)18-22/h7,10-13,18,23-24,28,33H,5-6,8-9,14-17,19-20H2,1-4H3/t23-,24+,28+/m0/s1
InChIKeySCLRHBJYRFQRFH-VYKTZEHYSA-N
MW532.12 g/mol
LogP5.69
Rot. Bonds14

About ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methoxyphenyl]propanoate

ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methoxyphenyl]propanoate (PubChem CID 58580986) has the molecular formula C30H42ClNO5 and a molecular weight of 532.12 g/mol. Its IUPAC name is ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methoxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methoxyphenyl]propanoate
PubChem CID58580986
Molecular FormulaC30H42ClNO5
Molecular Weight532.12 g/mol
Exact Mass531.28
IUPAC Nameethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methoxyphenyl]propanoate
SMILESCCOC(=O)CCc1c(OC)cccc1[C@@H](CC)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(Cl)c1
InChIInChI=1S/C30H42ClNO5/c1-5-28(25-10-7-11-29(35-4)26(25)14-15-30(34)36-6-2)37-20-24(33)19-32-16-8-9-23(32)17-22-13-12-21(3)27(31)18-22/h7,10-13,18,23-24,28,33H,5-6,8-9,14-17,19-20H2,1-4H3/t23-,24+,28+/m0/s1
InChIKeySCLRHBJYRFQRFH-VYKTZEHYSA-N
XLogP5.69
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.12
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methoxyphenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methoxyphenyl]propanoate?
The IUPAC name of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methoxyphenyl]propanoate (CID 58580986) is ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methoxyphenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methoxyphenyl]propanoate?
The canonical SMILES for ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methoxyphenyl]propanoate is CCOC(=O)CCc1c(OC)cccc1[C@@H](CC)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(Cl)c1.
What is the InChIKey of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methoxyphenyl]propanoate?
The InChIKey is SCLRHBJYRFQRFH-VYKTZEHYSA-N. The full InChI is InChI=1S/C30H42ClNO5/c1-5-28(25-10-7-11-29(35-4)26(25)14-15-30(34)36-6-2)37-20-24(33)19-32-16-8-9-23(32)17-22-13-12-21(3)27(31)18-22/h7,10-13,18,23-24,28,33H,5-6,8-9,14-17,19-20H2,1-4H3/t23-,24+,28+/m0/s1.
What are the key properties of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methoxyphenyl]propanoate?
ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methoxyphenyl]propanoate has a molecular weight of 532.12 g/mol, XLogP of 5.69, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methoxyphenyl]propanoate is sourced from PubChem (CID 58580986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).