(2R,6S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide

C18H26FN3O2 — CID 95161107

IUPAC(2R,6S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)NC[C@@H]2CCN(c3ccc(F)cc3)C2)C[C@H](C)O1
InChIInChI=1S/C18H26FN3O2/c1-13-10-22(11-14(2)24-13)18(23)20-9-15-7-8-21(12-15)17-5-3-16(19)4-6-17/h3-6,13-15H,7-12H2,1-2H3,(H,20,23)/t13-,14+,15-/m0/s1
InChIKeyVAFLDZIZGLGTTG-ZNMIVQPWSA-N
MW335.42 g/mol
LogP2.47
Rot. Bonds3

About (2R,6S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide

(2R,6S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide (PubChem CID 95161107) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is (2R,6S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide.

Molecular Properties

Compound Name(2R,6S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide
PubChem CID95161107
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name(2R,6S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)NC[C@@H]2CCN(c3ccc(F)cc3)C2)C[C@H](C)O1
InChIInChI=1S/C18H26FN3O2/c1-13-10-22(11-14(2)24-13)18(23)20-9-15-7-8-21(12-15)17-5-3-16(19)4-6-17/h3-6,13-15H,7-12H2,1-2H3,(H,20,23)/t13-,14+,15-/m0/s1
InChIKeyVAFLDZIZGLGTTG-ZNMIVQPWSA-N
XLogP2.47
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1,3-dicarboxamide
CID 56819732
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
CID 86879952
4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide
CID 52536649
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 60591659
3,3,3-trifluoro-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 122132458
1-cycloheptyl-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 71886089
(2R,6R)-2,6-dimethyl-N-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 100844139
3-fluoro-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110414263
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4,4-dimethylpiperidine-1-carboxamide
CID 166184698
1-amino-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119862649
1-(1-ethylpiperidin-4-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 51093269

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide?
The IUPAC name of (2R,6S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide (CID 95161107) is (2R,6S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide.
What is the SMILES notation for (2R,6S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide?
The canonical SMILES for (2R,6S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide is C[C@@H]1CN(C(=O)NC[C@@H]2CCN(c3ccc(F)cc3)C2)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide?
The InChIKey is VAFLDZIZGLGTTG-ZNMIVQPWSA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-13-10-22(11-14(2)24-13)18(23)20-9-15-7-8-21(12-15)17-5-3-16(19)4-6-17/h3-6,13-15H,7-12H2,1-2H3,(H,20,23)/t13-,14+,15-/m0/s1.
What are the key properties of (2R,6S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide?
(2R,6S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide has a molecular weight of 335.42 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide is sourced from PubChem (CID 95161107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).