(2S,5R)-5-(aminomethyl)-N-[2-(3-ethylanilino)-2-oxoethyl]oxolane-2-carboxamide;hydrochloride

C16H24ClN3O3 — CID 120791103

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-(3-ethylanilino)-2-oxoethyl]oxolane-2-carboxamide;hydrochloride
SMILESCCc1cccc(NC(=O)CNC(=O)[C@@H]2CC[C@H](CN)O2)c1.Cl
InChIInChI=1S/C16H23N3O3.ClH/c1-2-11-4-3-5-12(8-11)19-15(20)10-18-16(21)14-7-6-13(9-17)22-14;/h3-5,8,13-14H,2,6-7,9-10,17H2,1H3,(H,18,21)(H,19,20);1H/t13-,14+;/m1./s1
InChIKeyTUTGTPRPLPXWFA-DFQHDRSWSA-N
MW341.84 g/mol
LogP1.23
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[2-(3-ethylanilino)-2-oxoethyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[2-(3-ethylanilino)-2-oxoethyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120791103) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-(3-ethylanilino)-2-oxoethyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-(3-ethylanilino)-2-oxoethyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120791103
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-(3-ethylanilino)-2-oxoethyl]oxolane-2-carboxamide;hydrochloride
SMILESCCc1cccc(NC(=O)CNC(=O)[C@@H]2CC[C@H](CN)O2)c1.Cl
InChIInChI=1S/C16H23N3O3.ClH/c1-2-11-4-3-5-12(8-11)19-15(20)10-18-16(21)14-7-6-13(9-17)22-14;/h3-5,8,13-14H,2,6-7,9-10,17H2,1H3,(H,18,21)(H,19,20);1H/t13-,14+;/m1./s1
InChIKeyTUTGTPRPLPXWFA-DFQHDRSWSA-N
XLogP1.23
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-oxo-2-(pyridin-3-ylamino)ethyl]oxolane-2-carboxamide;dihydrochloride
CID 120799515
(2S,5R)-5-(aminomethyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]oxolane-2-carboxamide
CID 120789000
3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid
CID 115339928
methyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride
CID 120785903
(2S,5R)-5-(aminomethyl)-N-(3-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801761
(2S,5R)-5-(aminomethyl)-N-(3-ethoxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120786061
(2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]oxolane-2-carboxamide
CID 120793718
(2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782725
(2S,5R)-5-(aminomethyl)-N-[3-(benzylsulfonylmethyl)phenyl]oxolane-2-carboxamide
CID 120794006
N-[2-(3-ethylanilino)-2-oxoethyl]piperidine-2-carboxamide;hydrochloride
CID 119312039
(2S,5R)-5-(aminomethyl)-N-[3-(methylcarbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785446
(2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785329

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(3-ethylanilino)-2-oxoethyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(3-ethylanilino)-2-oxoethyl]oxolane-2-carboxamide;hydrochloride (CID 120791103) is (2S,5R)-5-(aminomethyl)-N-[2-(3-ethylanilino)-2-oxoethyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-(3-ethylanilino)-2-oxoethyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-(3-ethylanilino)-2-oxoethyl]oxolane-2-carboxamide;hydrochloride is CCc1cccc(NC(=O)CNC(=O)[C@@H]2CC[C@H](CN)O2)c1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-(3-ethylanilino)-2-oxoethyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is TUTGTPRPLPXWFA-DFQHDRSWSA-N. The full InChI is InChI=1S/C16H23N3O3.ClH/c1-2-11-4-3-5-12(8-11)19-15(20)10-18-16(21)14-7-6-13(9-17)22-14;/h3-5,8,13-14H,2,6-7,9-10,17H2,1H3,(H,18,21)(H,19,20);1H/t13-,14+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-(3-ethylanilino)-2-oxoethyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-(3-ethylanilino)-2-oxoethyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 341.84 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-(3-ethylanilino)-2-oxoethyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120791103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).