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

C18H26N2O3 — CID 95316336

IUPAC(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC[C@H]2[C@@H]2CCCN2C)c1OC
InChIInChI=1S/C18H26N2O3/c1-19-11-5-8-14(19)15-9-6-12-20(15)18(21)13-7-4-10-16(22-2)17(13)23-3/h4,7,10,14-15H,5-6,8-9,11-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyPCMJWZKFFKLIDP-GJZGRUSLSA-N
MW318.42 g/mol
LogP2.40
Rot. Bonds4

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

(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 95316336) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
PubChem CID95316336
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC[C@H]2[C@@H]2CCCN2C)c1OC
InChIInChI=1S/C18H26N2O3/c1-19-11-5-8-14(19)15-9-6-12-20(15)18(21)13-7-4-10-16(22-2)17(13)23-3/h4,7,10,14-15H,5-6,8-9,11-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyPCMJWZKFFKLIDP-GJZGRUSLSA-N
XLogP2.40
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aR,8aR)-1-methyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2,3-dimethoxyphenyl)methanone
CID 110136269
1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24699096
(5-chloro-2-methoxyphenyl)-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95336594
(2-bromophenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95334489
1H-indazol-4-yl-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95736162
[2-(aminomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 119469424
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone
CID 42940489
(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 97000799
(3-methoxy-4-methylphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95291169
[(4aR)-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-naphthalen-1-ylmethanone
CID 58294457
(2S)-1-(2,3-dimethoxybenzoyl)-N-[4-[2-[4-[[(2S)-1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 91367031
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 79027800

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone (CID 95316336) is (2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone is COc1cccc(C(=O)N2CCC[C@H]2[C@@H]2CCCN2C)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is PCMJWZKFFKLIDP-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-19-11-5-8-14(19)15-9-6-12-20(15)18(21)13-7-4-10-16(22-2)17(13)23-3/h4,7,10,14-15H,5-6,8-9,11-12H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of (2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone?
(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 318.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95316336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).