(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide

C17H22ClFN2O2 — CID 110203754

IUPAC(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(Cc2c(F)cccc2Cl)C[C@H]1C(=O)NC1CC1
InChIInChI=1S/C17H22ClFN2O2/c1-23-10-11-7-21(8-13(11)17(22)20-12-5-6-12)9-14-15(18)3-2-4-16(14)19/h2-4,11-13H,5-10H2,1H3,(H,20,22)/t11-,13+/m0/s1
InChIKeyCZZAWRJWRVLVFR-WCQYABFASA-N
MW340.83 g/mol
LogP2.45
Rot. Bonds6

About (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide (PubChem CID 110203754) has the molecular formula C17H22ClFN2O2 and a molecular weight of 340.83 g/mol. Its IUPAC name is (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide
PubChem CID110203754
Molecular FormulaC17H22ClFN2O2
Molecular Weight340.83 g/mol
Exact Mass340.14
IUPAC Name(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(Cc2c(F)cccc2Cl)C[C@H]1C(=O)NC1CC1
InChIInChI=1S/C17H22ClFN2O2/c1-23-10-11-7-21(8-13(11)17(22)20-12-5-6-12)9-14-15(18)3-2-4-16(14)19/h2-4,11-13H,5-10H2,1H3,(H,20,22)/t11-,13+/m0/s1
InChIKeyCZZAWRJWRVLVFR-WCQYABFASA-N
XLogP2.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-N-(2-chloro-4-fluorobenzyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 11623560
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 49864913
4-(2-Chloro-6-fluorobenzyl)-3-(2-isoxazolidin-2-yl-2-oxoethyl)piperazin-2-one
CID 16190339
N-[(2-Chloro-4-fluorophenyl)methyl]-1-cyclopropyl-5-oxo-3-pyrrolidinecarboxamide
CID 44125187
1-Cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-5-oxo-3-pyrrolidinecarboxamide
CID 44125308
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 44125309
N-[(2-chloro-4-fluorophenyl)methyl]-1-cyclooctyl-5-oxopyrrolidine-3-carboxamide
CID 4581708
(3S,4S)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203690
1-(2-chlorobenzyl)-N-(3-methoxypropyl)-5-oxoprolinamide
CID 3245199
N-{1-[(2-Chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}cyclobutanecarboxamide
CID 110202567
1-[(4-Chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide
CID 110203650
3-Pyrrolidinecarboxamide, N-(3-(((o-chlorophenyl)methyl)amino)propyl)-2,2,5,5-tetramethyl-, dihydrochloride
CID 24845390

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide (CID 110203754) is (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide is COC[C@@H]1CN(Cc2c(F)cccc2Cl)C[C@H]1C(=O)NC1CC1.
What is the InChIKey of (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The InChIKey is CZZAWRJWRVLVFR-WCQYABFASA-N. The full InChI is InChI=1S/C17H22ClFN2O2/c1-23-10-11-7-21(8-13(11)17(22)20-12-5-6-12)9-14-15(18)3-2-4-16(14)19/h2-4,11-13H,5-10H2,1H3,(H,20,22)/t11-,13+/m0/s1.
What are the key properties of (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide has a molecular weight of 340.83 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110203754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).