3-[(3S)-3-phenylpyrrolidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one

C22H27NO4 — CID 1145568

IUPAC3-[(3S)-3-phenylpyrrolidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(C(=O)CCN2CC[C@@H](c3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C22H27NO4/c1-25-20-13-18(14-21(26-2)22(20)27-3)19(24)10-12-23-11-9-17(15-23)16-7-5-4-6-8-16/h4-8,13-14,17H,9-12,15H2,1-3H3/t17-/m1/s1
InChIKeyCBHGHNQKXANTGW-QGZVFWFLSA-N
MW369.46 g/mol
LogP3.77
Rot. Bonds8

About 3-[(3S)-3-phenylpyrrolidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one

3-[(3S)-3-phenylpyrrolidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one (PubChem CID 1145568) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 3-[(3S)-3-phenylpyrrolidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-[(3S)-3-phenylpyrrolidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID1145568
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name3-[(3S)-3-phenylpyrrolidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(C(=O)CCN2CC[C@@H](c3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C22H27NO4/c1-25-20-13-18(14-21(26-2)22(20)27-3)19(24)10-12-23-11-9-17(15-23)16-7-5-4-6-8-16/h4-8,13-14,17H,9-12,15H2,1-3H3/t17-/m1/s1
InChIKeyCBHGHNQKXANTGW-QGZVFWFLSA-N
XLogP3.77
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 745591
3-[(3S)-3-phenylpyrrolidin-1-yl]propanoic acid
CID 94362410
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 667446
N'-methyl-3-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111722951
2-(3-phenylpyrrolidin-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 60603605
1-(3,4-dimethoxyphenyl)-3-[2-[(3R)-3-phenylpyrrolidin-1-yl]ethyl]urea
CID 97453201
1-(8-chloro-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 178137332
1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 178137195
[(5R)-2-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 142676361
3-methoxy-5-methyl-N-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]thiophene-2-carboxamide
CID 99949552
2-(4-benzylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 28806
3,4,5-trimethoxy-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
CID 45205527

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-phenylpyrrolidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one?
The IUPAC name of 3-[(3S)-3-phenylpyrrolidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one (CID 1145568) is 3-[(3S)-3-phenylpyrrolidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 3-[(3S)-3-phenylpyrrolidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 3-[(3S)-3-phenylpyrrolidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one is COc1cc(C(=O)CCN2CC[C@@H](c3ccccc3)C2)cc(OC)c1OC.
What is the InChIKey of 3-[(3S)-3-phenylpyrrolidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one?
The InChIKey is CBHGHNQKXANTGW-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27NO4/c1-25-20-13-18(14-21(26-2)22(20)27-3)19(24)10-12-23-11-9-17(15-23)16-7-5-4-6-8-16/h4-8,13-14,17H,9-12,15H2,1-3H3/t17-/m1/s1.
What are the key properties of 3-[(3S)-3-phenylpyrrolidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one?
3-[(3S)-3-phenylpyrrolidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one has a molecular weight of 369.46 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-phenylpyrrolidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 1145568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).