(2S,5R)-5-(aminomethyl)-N-[2-[butan-2-yl(methyl)amino]ethyl]oxolane-2-carboxamide;dihydrochloride

C13H29Cl2N3O2 — CID 120799727

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-[butan-2-yl(methyl)amino]ethyl]oxolane-2-carboxamide;dihydrochloride
SMILESCCC(C)N(C)CCNC(=O)[C@@H]1CC[C@H](CN)O1.Cl.Cl
InChIInChI=1S/C13H27N3O2.2ClH/c1-4-10(2)16(3)8-7-15-13(17)12-6-5-11(9-14)18-12;;/h10-12H,4-9,14H2,1-3H3,(H,15,17);2*1H/t10?,11-,12+;;/m1../s1
InChIKeyWXGJOGSKVCXWLH-GGHJNTARSA-N
MW330.30 g/mol
LogP1.18
Rot. Bonds7

About (2S,5R)-5-(aminomethyl)-N-[2-[butan-2-yl(methyl)amino]ethyl]oxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-[2-[butan-2-yl(methyl)amino]ethyl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120799727) has the molecular formula C13H29Cl2N3O2 and a molecular weight of 330.30 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-[butan-2-yl(methyl)amino]ethyl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-[butan-2-yl(methyl)amino]ethyl]oxolane-2-carboxamide;dihydrochloride
PubChem CID120799727
Molecular FormulaC13H29Cl2N3O2
Molecular Weight330.30 g/mol
Exact Mass329.16
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-[butan-2-yl(methyl)amino]ethyl]oxolane-2-carboxamide;dihydrochloride
SMILESCCC(C)N(C)CCNC(=O)[C@@H]1CC[C@H](CN)O1.Cl.Cl
InChIInChI=1S/C13H27N3O2.2ClH/c1-4-10(2)16(3)8-7-15-13(17)12-6-5-11(9-14)18-12;;/h10-12H,4-9,14H2,1-3H3,(H,15,17);2*1H/t10?,11-,12+;;/m1../s1
InChIKeyWXGJOGSKVCXWLH-GGHJNTARSA-N
XLogP1.18
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,5R)-5-(aminomethyl)-N-[2-[butan-2-yl(methyl)amino]ethyl]oxolane-2-carboxamide;dihydrochloride with MolForge

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide
CID 120796832
(2S,5R)-5-(aminomethyl)-N-[3-(dipropylamino)propyl]oxolane-2-carboxamide
CID 120798880
(2S)-N-[2-[[(2R)-butan-2-yl]-methylamino]ethyl]oxolane-2-carboxamide
CID 95167848
5-(aminomethyl)-N-(5-methylhexyl)oxolane-2-carboxamide
CID 115325352
(2S,5R)-5-(aminomethyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]oxolane-2-carboxamide;hydrochloride
CID 120789211
N-[[5-(aminomethyl)oxolan-2-yl]methyl]-N-methylbutan-2-amine
CID 62419353
(2S,5R)-5-(aminomethyl)-N-(3,3-dimethylbutyl)oxolane-2-carboxamide
CID 120785708
(2S,5R)-5-(aminomethyl)-N-[2-(diethylamino)-4-methylpentyl]oxolane-2-carboxamide;dihydrochloride
CID 120797665
(2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide
CID 120783198
(2S,5R)-5-(aminomethyl)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]oxolane-2-carboxamide
CID 120801194
(2S,5R)-5-(aminomethyl)-N-[4-(dimethylamino)-2-ethoxybutyl]oxolane-2-carboxamide
CID 120801306
(2S,5R)-5-(aminomethyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]oxolane-2-carboxamide
CID 120798364

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[butan-2-yl(methyl)amino]ethyl]oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[butan-2-yl(methyl)amino]ethyl]oxolane-2-carboxamide;dihydrochloride (CID 120799727) is (2S,5R)-5-(aminomethyl)-N-[2-[butan-2-yl(methyl)amino]ethyl]oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-[butan-2-yl(methyl)amino]ethyl]oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-[butan-2-yl(methyl)amino]ethyl]oxolane-2-carboxamide;dihydrochloride is CCC(C)N(C)CCNC(=O)[C@@H]1CC[C@H](CN)O1.Cl.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-[butan-2-yl(methyl)amino]ethyl]oxolane-2-carboxamide;dihydrochloride?
The InChIKey is WXGJOGSKVCXWLH-GGHJNTARSA-N. The full InChI is InChI=1S/C13H27N3O2.2ClH/c1-4-10(2)16(3)8-7-15-13(17)12-6-5-11(9-14)18-12;;/h10-12H,4-9,14H2,1-3H3,(H,15,17);2*1H/t10?,11-,12+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-[butan-2-yl(methyl)amino]ethyl]oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-[butan-2-yl(methyl)amino]ethyl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 330.30 g/mol, XLogP of 1.18, 7 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-[2-[butan-2-yl(methyl)amino]ethyl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120799727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).