(3R)-N-[2-(2,4-difluorophenoxy)ethyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide

C16H23F2N3O2 — CID 99626997

IUPAC(3R)-N-[2-(2,4-difluorophenoxy)ethyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
SMILESCN(C)C[C@H]1CCN(C(=O)NCCOc2ccc(F)cc2F)C1
InChIInChI=1S/C16H23F2N3O2/c1-20(2)10-12-5-7-21(11-12)16(22)19-6-8-23-15-4-3-13(17)9-14(15)18/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,19,22)/t12-/m1/s1
InChIKeyFSYGWZQZSYBOER-GFCCVEGCSA-N
MW327.38 g/mol
LogP1.94
Rot. Bonds6

About (3R)-N-[2-(2,4-difluorophenoxy)ethyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide

(3R)-N-[2-(2,4-difluorophenoxy)ethyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide (PubChem CID 99626997) has the molecular formula C16H23F2N3O2 and a molecular weight of 327.38 g/mol. Its IUPAC name is (3R)-N-[2-(2,4-difluorophenoxy)ethyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(2,4-difluorophenoxy)ethyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
PubChem CID99626997
Molecular FormulaC16H23F2N3O2
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Name(3R)-N-[2-(2,4-difluorophenoxy)ethyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
SMILESCN(C)C[C@H]1CCN(C(=O)NCCOc2ccc(F)cc2F)C1
InChIInChI=1S/C16H23F2N3O2/c1-20(2)10-12-5-7-21(11-12)16(22)19-6-8-23-15-4-3-13(17)9-14(15)18/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,19,22)/t12-/m1/s1
InChIKeyFSYGWZQZSYBOER-GFCCVEGCSA-N
XLogP1.94
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-methylpiperidine-1-carboxamide
CID 112976964
N-[2-(2,4-difluorophenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
CID 112976157
4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 124612549
(3S)-N-(2,4-difluorophenyl)-3-[(dimethylamino)methyl]piperidine-1-carboxamide
CID 94797423
(3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
CID 99628195
(3R)-N-(2-cyclopentyloxy-4-fluorophenyl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
CID 99856429
N-[2-(2,4-difluorophenoxy)ethyl]propanamide
CID 113102310
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 119484445
3-amino-N-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-1-carboxamide
CID 131911189
3-[[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]amino]propanoic acid
CID 122019186
1-[2-(2,4-difluorophenoxy)ethyl]-3-(3-hydroxybutyl)urea
CID 111337429
(3S)-3-[(dimethylamino)methyl]-N-(2-naphthalen-2-ylethyl)pyrrolidine-1-carboxamide
CID 99626273

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(2,4-difluorophenoxy)ethyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-[2-(2,4-difluorophenoxy)ethyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide (CID 99626997) is (3R)-N-[2-(2,4-difluorophenoxy)ethyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[2-(2,4-difluorophenoxy)ethyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-[2-(2,4-difluorophenoxy)ethyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide is CN(C)C[C@H]1CCN(C(=O)NCCOc2ccc(F)cc2F)C1.
What is the InChIKey of (3R)-N-[2-(2,4-difluorophenoxy)ethyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide?
The InChIKey is FSYGWZQZSYBOER-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23F2N3O2/c1-20(2)10-12-5-7-21(11-12)16(22)19-6-8-23-15-4-3-13(17)9-14(15)18/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,19,22)/t12-/m1/s1.
What are the key properties of (3R)-N-[2-(2,4-difluorophenoxy)ethyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide?
(3R)-N-[2-(2,4-difluorophenoxy)ethyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(2,4-difluorophenoxy)ethyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 99626997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).