(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone

C21H25NO4 — CID 97000799

IUPAC(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC[C@H]2C[C@H](O)c2ccccc2)c1OC
InChIInChI=1S/C21H25NO4/c1-25-19-12-6-11-17(20(19)26-2)21(24)22-13-7-10-16(22)14-18(23)15-8-4-3-5-9-15/h3-6,8-9,11-12,16,18,23H,7,10,13-14H2,1-2H3/t16-,18-/m0/s1
InChIKeyLMSLTHFYEMFHLQ-WMZOPIPTSA-N
MW355.43 g/mol
LogP3.43
Rot. Bonds6

About (2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone

(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone (PubChem CID 97000799) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
PubChem CID97000799
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC[C@H]2C[C@H](O)c2ccccc2)c1OC
InChIInChI=1S/C21H25NO4/c1-25-19-12-6-11-17(20(19)26-2)21(24)22-13-7-10-16(22)14-18(23)15-8-4-3-5-9-15/h3-6,8-9,11-12,16,18,23H,7,10,13-14H2,1-2H3/t16-,18-/m0/s1
InChIKeyLMSLTHFYEMFHLQ-WMZOPIPTSA-N
XLogP3.43
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dimethoxy-5-prop-2-enylphenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 71870514
[2-(aminomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 119469424
1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24699096
3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid
CID 129415441
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 111472326
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 79027800
(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95316336
[4-(aminomethyl)phenyl]-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 125134428
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 28706937
(2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 20623537
3-amino-1-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one
CID 125134386
(2-methoxyphenyl)-[(2R)-2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 59949488

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone (CID 97000799) is (2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone is COc1cccc(C(=O)N2CCC[C@H]2C[C@H](O)c2ccccc2)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone?
The InChIKey is LMSLTHFYEMFHLQ-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H25NO4/c1-25-19-12-6-11-17(20(19)26-2)21(24)22-13-7-10-16(22)14-18(23)15-8-4-3-5-9-15/h3-6,8-9,11-12,16,18,23H,7,10,13-14H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of (2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone?
(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone has a molecular weight of 355.43 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97000799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).