dimethyl 5-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylate;hydrochloride

C16H21ClN2O6 — CID 120782967

IUPACdimethyl 5-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylate;hydrochloride
SMILESCOC(=O)c1cc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc(C(=O)OC)c1.Cl
InChIInChI=1S/C16H20N2O6.ClH/c1-22-15(20)9-5-10(16(21)23-2)7-11(6-9)18-14(19)13-4-3-12(8-17)24-13;/h5-7,12-13H,3-4,8,17H2,1-2H3,(H,18,19);1H/t12-,13+;/m1./s1
InChIKeyZVFFGZNVYPCWMR-KZCZEQIWSA-N
MW372.81 g/mol
LogP1.13
Rot. Bonds5

About dimethyl 5-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylate;hydrochloride

dimethyl 5-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylate;hydrochloride (PubChem CID 120782967) has the molecular formula C16H21ClN2O6 and a molecular weight of 372.81 g/mol. Its IUPAC name is dimethyl 5-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedimethyl 5-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylate;hydrochloride
PubChem CID120782967
Molecular FormulaC16H21ClN2O6
Molecular Weight372.81 g/mol
Exact Mass372.11
IUPAC Namedimethyl 5-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylate;hydrochloride
SMILESCOC(=O)c1cc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc(C(=O)OC)c1.Cl
InChIInChI=1S/C16H20N2O6.ClH/c1-22-15(20)9-5-10(16(21)23-2)7-11(6-9)18-14(19)13-4-3-12(8-17)24-13;/h5-7,12-13H,3-4,8,17H2,1-2H3,(H,18,19);1H/t12-,13+;/m1./s1
InChIKeyZVFFGZNVYPCWMR-KZCZEQIWSA-N
XLogP1.13
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylate;hydrochloride with MolForge

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(3,4,5-trimethoxyphenyl)oxolane-2-carboxamide
CID 120782760
(2S,5R)-5-(aminomethyl)-N-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride
CID 120791203
ethyl 4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoate
CID 120782848
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(2S,5R)-5-(aminomethyl)-N-(4-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801765
(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
CID 120782708
(2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785287
methyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride
CID 120785903
(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1H-inden-5-yl)oxolane-2-carboxamide;hydrochloride
CID 120783405
(2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide
CID 120783154
(2S,5R)-5-(aminomethyl)-N-(3-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801761
(2S,5R)-5-(aminomethyl)-N-[4-(carbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785402

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylate;hydrochloride?
The IUPAC name of dimethyl 5-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylate;hydrochloride (CID 120782967) is dimethyl 5-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylate;hydrochloride.
What is the SMILES notation for dimethyl 5-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylate;hydrochloride?
The canonical SMILES for dimethyl 5-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylate;hydrochloride is COC(=O)c1cc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc(C(=O)OC)c1.Cl.
What is the InChIKey of dimethyl 5-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylate;hydrochloride?
The InChIKey is ZVFFGZNVYPCWMR-KZCZEQIWSA-N. The full InChI is InChI=1S/C16H20N2O6.ClH/c1-22-15(20)9-5-10(16(21)23-2)7-11(6-9)18-14(19)13-4-3-12(8-17)24-13;/h5-7,12-13H,3-4,8,17H2,1-2H3,(H,18,19);1H/t12-,13+;/m1./s1.
What are the key properties of dimethyl 5-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylate;hydrochloride?
dimethyl 5-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylate;hydrochloride has a molecular weight of 372.81 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylate;hydrochloride is sourced from PubChem (CID 120782967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).