[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone

C17H24N2O3 — CID 124967904

IUPAC[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CC[C@](O)(CN2CCCC2)C1
InChIInChI=1S/C17H24N2O3/c1-22-15-7-3-2-6-14(15)16(20)19-11-8-17(21,13-19)12-18-9-4-5-10-18/h2-3,6-7,21H,4-5,8-13H2,1H3/t17-/m0/s1
InChIKeyIWTULLCHFSQXSK-KRWDZBQOSA-N
MW304.39 g/mol
LogP1.37
Rot. Bonds4

About [(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone

[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 124967904) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is [(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
PubChem CID124967904
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CC[C@](O)(CN2CCCC2)C1
InChIInChI=1S/C17H24N2O3/c1-22-15-7-3-2-6-14(15)16(20)19-11-8-17(21,13-19)12-18-9-4-5-10-18/h2-3,6-7,21H,4-5,8-13H2,1H3/t17-/m0/s1
InChIKeyIWTULLCHFSQXSK-KRWDZBQOSA-N
XLogP1.37
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 125004805
(4-hydroxy-4-methylazepan-1-yl)-(2-methoxyphenyl)methanone
CID 107406615
[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 124990157
(2,3-difluorophenyl)-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 70744529
[3-(azepan-1-ylmethyl)-3-hydroxypiperidin-1-yl]-(2,3-dichlorophenyl)methanone
CID 154816582
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 63308302
(3-fluoro-4-methoxyphenyl)-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 127248054
1'-(2-methoxybenzoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 53176926
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 110709738
(3-hydroxy-4,4-dimethylpiperidin-1-yl)-(2-methoxyphenyl)methanone
CID 115269834
(5R)-7-(cyclopropylmethyl)-2-(2-methoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25311849
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 95751553

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone (CID 124967904) is [(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)N1CC[C@](O)(CN2CCCC2)C1.
What is the InChIKey of [(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is IWTULLCHFSQXSK-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-22-15-7-3-2-6-14(15)16(20)19-11-8-17(21,13-19)12-18-9-4-5-10-18/h2-3,6-7,21H,4-5,8-13H2,1H3/t17-/m0/s1.
What are the key properties of [(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone?
[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 304.39 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 124967904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).