(2S,5R)-5-(aminomethyl)-N-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]oxolane-2-carboxamide;dihydrochloride

C14H31Cl2N3O2 — CID 120801089

IUPAC(2S,5R)-5-(aminomethyl)-N-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]oxolane-2-carboxamide;dihydrochloride
SMILESCC(NC(=O)[C@@H]1CC[C@H](CN)O1)C(C)(C)CN(C)C.Cl.Cl
InChIInChI=1S/C14H29N3O2.2ClH/c1-10(14(2,3)9-17(4)5)16-13(18)12-7-6-11(8-15)19-12;;/h10-12H,6-9,15H2,1-5H3,(H,16,18);2*1H/t10?,11-,12+;;/m1../s1
InChIKeyZDKVZGPRPBAODR-GGHJNTARSA-N
MW344.33 g/mol
LogP1.43
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]oxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120801089) has the molecular formula C14H31Cl2N3O2 and a molecular weight of 344.33 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]oxolane-2-carboxamide;dihydrochloride
PubChem CID120801089
Molecular FormulaC14H31Cl2N3O2
Molecular Weight344.33 g/mol
Exact Mass343.18
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]oxolane-2-carboxamide;dihydrochloride
SMILESCC(NC(=O)[C@@H]1CC[C@H](CN)O1)C(C)(C)CN(C)C.Cl.Cl
InChIInChI=1S/C14H29N3O2.2ClH/c1-10(14(2,3)9-17(4)5)16-13(18)12-7-6-11(8-15)19-12;;/h10-12H,6-9,15H2,1-5H3,(H,16,18);2*1H/t10?,11-,12+;;/m1../s1
InChIKeyZDKVZGPRPBAODR-GGHJNTARSA-N
XLogP1.43
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,5R)-5-(aminomethyl)-N-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]oxolane-2-carboxamide;dihydrochloride with MolForge

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Related Compounds

5-(aminomethyl)-N-but-3-yn-2-yloxolane-2-carboxamide
CID 114417274
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CID 120792979
(2S,5R)-5-(aminomethyl)-N-(dicyclopropylmethyl)oxolane-2-carboxamide;hydrochloride
CID 120785367
(2S,3R)-2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 104965374
(2S,5R)-5-(aminomethyl)-N-[1-(4-tert-butylphenoxy)propan-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120789351
(2S,5R)-5-(aminomethyl)-N-[2,2-dimethyl-1-(3-methylphenyl)propyl]oxolane-2-carboxamide
CID 120795396
(2R)-2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]pentanoic acid
CID 107564932
N-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119894001
(2S,5R)-5-(aminomethyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]oxolane-2-carboxamide;hydrochloride
CID 120791401
(2S,5R)-5-(aminomethyl)-N-[2-[butan-2-yl(methyl)amino]ethyl]oxolane-2-carboxamide;dihydrochloride
CID 120799727
(2S,5R)-5-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide;hydrochloride
CID 120793983
(2S,5R)-5-(aminomethyl)-N-(4-hydroxy-2,2-dimethylpentyl)oxolane-2-carboxamide
CID 120794872

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]oxolane-2-carboxamide;dihydrochloride (CID 120801089) is (2S,5R)-5-(aminomethyl)-N-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]oxolane-2-carboxamide;dihydrochloride is CC(NC(=O)[C@@H]1CC[C@H](CN)O1)C(C)(C)CN(C)C.Cl.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]oxolane-2-carboxamide;dihydrochloride?
The InChIKey is ZDKVZGPRPBAODR-GGHJNTARSA-N. The full InChI is InChI=1S/C14H29N3O2.2ClH/c1-10(14(2,3)9-17(4)5)16-13(18)12-7-6-11(8-15)19-12;;/h10-12H,6-9,15H2,1-5H3,(H,16,18);2*1H/t10?,11-,12+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 344.33 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120801089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).