(2R,3S)-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride

C16H24Cl3N3O2 — CID 120942745

IUPAC(2R,3S)-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)NC1CCN(c2cccc(Cl)c2)C1.Cl.Cl
InChIInChI=1S/C16H22ClN3O2.2ClH/c1-11-15(18-6-8-22-11)16(21)19-13-5-7-20(10-13)14-4-2-3-12(17)9-14;;/h2-4,9,11,13,15,18H,5-8,10H2,1H3,(H,19,21);2*1H/t11-,13?,15+;;/m1../s1
InChIKeyRFJNECXFDAQOCO-BGHYRYFJSA-N
MW396.75 g/mol
LogP2.26
Rot. Bonds3

About (2R,3S)-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride

(2R,3S)-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride (PubChem CID 120942745) has the molecular formula C16H24Cl3N3O2 and a molecular weight of 396.75 g/mol. Its IUPAC name is (2R,3S)-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2R,3S)-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride
PubChem CID120942745
Molecular FormulaC16H24Cl3N3O2
Molecular Weight396.75 g/mol
Exact Mass395.09
IUPAC Name(2R,3S)-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)NC1CCN(c2cccc(Cl)c2)C1.Cl.Cl
InChIInChI=1S/C16H22ClN3O2.2ClH/c1-11-15(18-6-8-22-11)16(21)19-13-5-7-20(10-13)14-4-2-3-12(17)9-14;;/h2-4,9,11,13,15,18H,5-8,10H2,1H3,(H,19,21);2*1H/t11-,13?,15+;;/m1../s1
InChIKeyRFJNECXFDAQOCO-BGHYRYFJSA-N
XLogP2.26
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.75
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-2-methyl-N-(1-phenylpiperidin-3-yl)morpholine-3-carboxamide;dihydrochloride
CID 120941940
N-[1-(3-chlorophenyl)pyrrolidin-3-yl]piperidine-3-carboxamide;dihydrochloride
CID 119899482
(2R,3S)-N-(1-benzoylpiperidin-4-yl)-2-methylmorpholine-3-carboxamide
CID 120920249
(2R,3S)-N-[3-(4-carbamoylpiperidin-1-yl)phenyl]-2-methylmorpholine-3-carboxamide
CID 120942257
(2R,3S)-2-methyl-N-(2-oxo-1-phenylpyrrolidin-3-yl)morpholine-3-carboxamide
CID 120932111
3-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119899508
(2R)-N-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(2S)-oxolan-2-yl]morpholine-4-carboxamide
CID 124779011
(2R,3S)-2-methyl-N-(2-oxo-1-phenylpiperidin-3-yl)morpholine-3-carboxamide;hydrochloride
CID 120932993
(2R,3S)-2-methyl-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]morpholine-3-carboxamide
CID 120936054
5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride
CID 120647736
N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119899530
3-[[1-(3-chlorophenyl)pyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 119149291

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride?
The IUPAC name of (2R,3S)-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride (CID 120942745) is (2R,3S)-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (2R,3S)-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride?
The canonical SMILES for (2R,3S)-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride is C[C@H]1OCCN[C@@H]1C(=O)NC1CCN(c2cccc(Cl)c2)C1.Cl.Cl.
What is the InChIKey of (2R,3S)-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride?
The InChIKey is RFJNECXFDAQOCO-BGHYRYFJSA-N. The full InChI is InChI=1S/C16H22ClN3O2.2ClH/c1-11-15(18-6-8-22-11)16(21)19-13-5-7-20(10-13)14-4-2-3-12(17)9-14;;/h2-4,9,11,13,15,18H,5-8,10H2,1H3,(H,19,21);2*1H/t11-,13?,15+;;/m1../s1.
What are the key properties of (2R,3S)-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride?
(2R,3S)-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride has a molecular weight of 396.75 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120942745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).