(2S,5R)-5-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyloxolane-2-carboxamide;dihydrochloride

C14H29Cl2N3O2 — CID 120800269

IUPAC(2S,5R)-5-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyloxolane-2-carboxamide;dihydrochloride
SMILESCCN1CCCC1CN(C)C(=O)[C@@H]1CC[C@H](CN)O1.Cl.Cl
InChIInChI=1S/C14H27N3O2.2ClH/c1-3-17-8-4-5-11(17)10-16(2)14(18)13-7-6-12(9-15)19-13;;/h11-13H,3-10,15H2,1-2H3;2*1H/t11?,12-,13+;;/m1../s1
InChIKeyMFAOFXDIQKIHSD-XDIOMPKUSA-N
MW342.31 g/mol
LogP1.28
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyloxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyloxolane-2-carboxamide;dihydrochloride (PubChem CID 120800269) has the molecular formula C14H29Cl2N3O2 and a molecular weight of 342.31 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyloxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyloxolane-2-carboxamide;dihydrochloride
PubChem CID120800269
Molecular FormulaC14H29Cl2N3O2
Molecular Weight342.31 g/mol
Exact Mass341.16
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyloxolane-2-carboxamide;dihydrochloride
SMILESCCN1CCCC1CN(C)C(=O)[C@@H]1CC[C@H](CN)O1.Cl.Cl
InChIInChI=1S/C14H27N3O2.2ClH/c1-3-17-8-4-5-11(17)10-16(2)14(18)13-7-6-12(9-15)19-13;;/h11-13H,3-10,15H2,1-2H3;2*1H/t11?,12-,13+;;/m1../s1
InChIKeyMFAOFXDIQKIHSD-XDIOMPKUSA-N
XLogP1.28
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]oxolane-2-carboxamide;dihydrochloride
CID 120796881
4-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylcyclohexane-1-carboxamide
CID 79313305
2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylcyclopentane-1-carboxamide;dihydrochloride
CID 119882077
(2S,5R)-5-(aminomethyl)-N-methyl-N-[2-(1-methylpiperidin-2-yl)ethyl]oxolane-2-carboxamide
CID 120801102
2-(aminomethyl)-2-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylbutanamide
CID 79314285
(2R,5R)-5-(aminomethyl)-N,N-dimethyloxolane-2-carboxamide
CID 97050721
(2S,5R)-5-(aminomethyl)-N-[2-(diethylamino)-2-oxoethyl]-N-methyloxolane-2-carboxamide;hydrochloride
CID 120784111
trans-(1R,3R)-3-amino-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 124671626
N-[(1-ethylpyrrolidin-2-yl)methyl]-N,6-dimethylpiperidine-2-carboxamide
CID 79319501
(2S,5R)-5-(aminomethyl)-N-(2-cyclohexylethyl)-N-methyloxolane-2-carboxamide;hydrochloride
CID 120791383
4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,2-dimethylcyclohexane-1-carboxamide
CID 79312799
N-[(1-ethylpyrrolidin-2-yl)methyl]-N,2,2-trimethylpropanamide
CID 79312453

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyloxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyloxolane-2-carboxamide;dihydrochloride (CID 120800269) is (2S,5R)-5-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyloxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyloxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyloxolane-2-carboxamide;dihydrochloride is CCN1CCCC1CN(C)C(=O)[C@@H]1CC[C@H](CN)O1.Cl.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyloxolane-2-carboxamide;dihydrochloride?
The InChIKey is MFAOFXDIQKIHSD-XDIOMPKUSA-N. The full InChI is InChI=1S/C14H27N3O2.2ClH/c1-3-17-8-4-5-11(17)10-16(2)14(18)13-7-6-12(9-15)19-13;;/h11-13H,3-10,15H2,1-2H3;2*1H/t11?,12-,13+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyloxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyloxolane-2-carboxamide;dihydrochloride has a molecular weight of 342.31 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyloxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120800269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).