methyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride

C15H21ClN2O4 — CID 120785903

IUPACmethyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CNC(=O)[C@@H]2CC[C@H](CN)O2)c1.Cl
InChIInChI=1S/C15H20N2O4.ClH/c1-20-15(19)11-4-2-3-10(7-11)9-17-14(18)13-6-5-12(8-16)21-13;/h2-4,7,12-13H,5-6,8-9,16H2,1H3,(H,17,18);1H/t12-,13+;/m1./s1
InChIKeyFTDMPVHTKWJLIX-KZCZEQIWSA-N
MW328.80 g/mol
LogP1.02
Rot. Bonds5

About methyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride

methyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride (PubChem CID 120785903) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is methyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride
PubChem CID120785903
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Namemethyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CNC(=O)[C@@H]2CC[C@H](CN)O2)c1.Cl
InChIInChI=1S/C15H20N2O4.ClH/c1-20-15(19)11-4-2-3-10(7-11)9-17-14(18)13-6-5-12(8-16)21-13;/h2-4,7,12-13H,5-6,8-9,16H2,1H3,(H,17,18);1H/t12-,13+;/m1./s1
InChIKeyFTDMPVHTKWJLIX-KZCZEQIWSA-N
XLogP1.02
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride with MolForge

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120787107
(2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120786945
(2S,5R)-5-(aminomethyl)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120790023
(2S,5R)-5-(aminomethyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]oxolane-2-carboxamide
CID 120789000
(2S,5R)-5-(aminomethyl)-N-[[4-(3-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide
CID 120794968
(2S,5R)-5-(aminomethyl)-N-[[4-(3-methylphenyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120794001
(2S,5R)-5-(aminomethyl)-N-[2-(3-ethylanilino)-2-oxoethyl]oxolane-2-carboxamide;hydrochloride
CID 120791103
dimethyl 5-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylate;hydrochloride
CID 120782967
(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786767
(2S,5R)-5-(aminomethyl)-N-(naphthalen-1-ylmethyl)oxolane-2-carboxamide;hydrochloride
CID 120786169
(2S,5R)-5-(aminomethyl)-N-[(2-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 120783134
(2S,5R)-5-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)oxolane-2-carboxamide
CID 120782563

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride (CID 120785903) is methyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride is COC(=O)c1cccc(CNC(=O)[C@@H]2CC[C@H](CN)O2)c1.Cl.
What is the InChIKey of methyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride?
The InChIKey is FTDMPVHTKWJLIX-KZCZEQIWSA-N. The full InChI is InChI=1S/C15H20N2O4.ClH/c1-20-15(19)11-4-2-3-10(7-11)9-17-14(18)13-6-5-12(8-16)21-13;/h2-4,7,12-13H,5-6,8-9,16H2,1H3,(H,17,18);1H/t12-,13+;/m1./s1.
What are the key properties of methyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride?
methyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride has a molecular weight of 328.80 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride is sourced from PubChem (CID 120785903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).