methyl (2S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate

C16H22ClFN2O3 — CID 50983569

IUPACmethyl (2S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N(C)C)CN1Cc1c(Cl)ccc(OC)c1F
InChIInChI=1S/C16H22ClFN2O3/c1-19(2)10-7-13(16(21)23-4)20(8-10)9-11-12(17)5-6-14(22-3)15(11)18/h5-6,10,13H,7-9H2,1-4H3/t10-,13+/m1/s1
InChIKeyGWKAPWYOYCWBNA-MFKMUULPSA-N
MW344.81 g/mol
LogP2.17
Rot. Bonds5

About methyl (2S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate (PubChem CID 50983569) has the molecular formula C16H22ClFN2O3 and a molecular weight of 344.81 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
PubChem CID50983569
Molecular FormulaC16H22ClFN2O3
Molecular Weight344.81 g/mol
Exact Mass344.13
IUPAC Namemethyl (2S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N(C)C)CN1Cc1c(Cl)ccc(OC)c1F
InChIInChI=1S/C16H22ClFN2O3/c1-19(2)10-7-13(16(21)23-4)20(8-10)9-11-12(17)5-6-14(22-3)15(11)18/h5-6,10,13H,7-9H2,1-4H3/t10-,13+/m1/s1
InChIKeyGWKAPWYOYCWBNA-MFKMUULPSA-N
XLogP2.17
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

1-chloro-2-ethyl-3-fluoro-4-methoxybenzene
CID 118261733
(1S,6R)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 133130442
methyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 30980101
1-(6-chloro-2-fluoro-3-methoxyphenyl)-N-methoxymethanamine
CID 117313541
methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 112632963
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
methyl 1-[(2,4-dichloro-6-methyl-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971591
2-[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrazine
CID 56706034
2-bromo-1-(3-chloro-2-fluoro-6-methoxyphenyl)ethanone
CID 171007152
4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperidine
CID 117398048
methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate
CID 129390617
methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 118754735

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate (CID 50983569) is methyl (2S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](N(C)C)CN1Cc1c(Cl)ccc(OC)c1F.
What is the InChIKey of methyl (2S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate?
The InChIKey is GWKAPWYOYCWBNA-MFKMUULPSA-N. The full InChI is InChI=1S/C16H22ClFN2O3/c1-19(2)10-7-13(16(21)23-4)20(8-10)9-11-12(17)5-6-14(22-3)15(11)18/h5-6,10,13H,7-9H2,1-4H3/t10-,13+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate has a molecular weight of 344.81 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 50983569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).