8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-3,3-dipropyl-1-oxa-8-azaspiro[4.5]decane-2-carboxylic acid

C31H42Cl2N2O3S — CID 154049999

IUPAC8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-3,3-dipropyl-1-oxa-8-azaspiro[4.5]decane-2-carboxylic acid
SMILESCCCC1(CCC)CC2(CCN(C[C@H]3CN(Cc4ccc(Cl)cc4Cl)C[C@@H]3c3ccsc3)CC2)OC1C(=O)O
InChIInChI=1S/C31H42Cl2N2O3S/c1-3-8-30(9-4-2)21-31(38-28(30)29(36)37)10-12-34(13-11-31)17-24-18-35(19-26(24)23-7-14-39-20-23)16-22-5-6-25(32)15-27(22)33/h5-7,14-15,20,24,26,28H,3-4,8-13,16-19,21H2,1-2H3,(H,36,37)/t24-,26+,28?/m0/s1
InChIKeyRFZMBVZGJSYGCN-JHEWSRJYSA-N
MW593.66 g/mol
LogP7.57
Rot. Bonds10

About 8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-3,3-dipropyl-1-oxa-8-azaspiro[4.5]decane-2-carboxylic acid

8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-3,3-dipropyl-1-oxa-8-azaspiro[4.5]decane-2-carboxylic acid (PubChem CID 154049999) has the molecular formula C31H42Cl2N2O3S and a molecular weight of 593.66 g/mol. Its IUPAC name is 8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-3,3-dipropyl-1-oxa-8-azaspiro[4.5]decane-2-carboxylic acid.

Molecular Properties

Compound Name8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-3,3-dipropyl-1-oxa-8-azaspiro[4.5]decane-2-carboxylic acid
PubChem CID154049999
Molecular FormulaC31H42Cl2N2O3S
Molecular Weight593.66 g/mol
Exact Mass592.23
IUPAC Name8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-3,3-dipropyl-1-oxa-8-azaspiro[4.5]decane-2-carboxylic acid
SMILESCCCC1(CCC)CC2(CCN(C[C@H]3CN(Cc4ccc(Cl)cc4Cl)C[C@@H]3c3ccsc3)CC2)OC1C(=O)O
InChIInChI=1S/C31H42Cl2N2O3S/c1-3-8-30(9-4-2)21-31(38-28(30)29(36)37)10-12-34(13-11-31)17-24-18-35(19-26(24)23-7-14-39-20-23)16-22-5-6-25(32)15-27(22)33/h5-7,14-15,20,24,26,28H,3-4,8-13,16-19,21H2,1-2H3,(H,36,37)/t24-,26+,28?/m0/s1
InChIKeyRFZMBVZGJSYGCN-JHEWSRJYSA-N
XLogP7.57
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.66
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-3,3-dipropyl-1-oxa-8-azaspiro[4.5]decane-2-carboxylic acid?
The IUPAC name of 8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-3,3-dipropyl-1-oxa-8-azaspiro[4.5]decane-2-carboxylic acid (CID 154049999) is 8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-3,3-dipropyl-1-oxa-8-azaspiro[4.5]decane-2-carboxylic acid.
What is the SMILES notation for 8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-3,3-dipropyl-1-oxa-8-azaspiro[4.5]decane-2-carboxylic acid?
The canonical SMILES for 8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-3,3-dipropyl-1-oxa-8-azaspiro[4.5]decane-2-carboxylic acid is CCCC1(CCC)CC2(CCN(C[C@H]3CN(Cc4ccc(Cl)cc4Cl)C[C@@H]3c3ccsc3)CC2)OC1C(=O)O.
What is the InChIKey of 8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-3,3-dipropyl-1-oxa-8-azaspiro[4.5]decane-2-carboxylic acid?
The InChIKey is RFZMBVZGJSYGCN-JHEWSRJYSA-N. The full InChI is InChI=1S/C31H42Cl2N2O3S/c1-3-8-30(9-4-2)21-31(38-28(30)29(36)37)10-12-34(13-11-31)17-24-18-35(19-26(24)23-7-14-39-20-23)16-22-5-6-25(32)15-27(22)33/h5-7,14-15,20,24,26,28H,3-4,8-13,16-19,21H2,1-2H3,(H,36,37)/t24-,26+,28?/m0/s1.
What are the key properties of 8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-3,3-dipropyl-1-oxa-8-azaspiro[4.5]decane-2-carboxylic acid?
8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-3,3-dipropyl-1-oxa-8-azaspiro[4.5]decane-2-carboxylic acid has a molecular weight of 593.66 g/mol, XLogP of 7.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-3,3-dipropyl-1-oxa-8-azaspiro[4.5]decane-2-carboxylic acid is sourced from PubChem (CID 154049999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).