methyl 1-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride

C14H25ClN2O4 — CID 120785387

IUPACmethyl 1-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1(NC(=O)[C@@H]2CC[C@H](CN)O2)CCCCC1.Cl
InChIInChI=1S/C14H24N2O4.ClH/c1-19-13(18)14(7-3-2-4-8-14)16-12(17)11-6-5-10(9-15)20-11;/h10-11H,2-9,15H2,1H3,(H,16,17);1H/t10-,11+;/m1./s1
InChIKeyLQMWPEHQQTYPQU-DHXVBOOMSA-N
MW320.82 g/mol
LogP0.91
Rot. Bonds4

About methyl 1-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride

methyl 1-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 120785387) has the molecular formula C14H25ClN2O4 and a molecular weight of 320.82 g/mol. Its IUPAC name is methyl 1-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
PubChem CID120785387
Molecular FormulaC14H25ClN2O4
Molecular Weight320.82 g/mol
Exact Mass320.15
IUPAC Namemethyl 1-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1(NC(=O)[C@@H]2CC[C@H](CN)O2)CCCCC1.Cl
InChIInChI=1S/C14H24N2O4.ClH/c1-19-13(18)14(7-3-2-4-8-14)16-12(17)11-6-5-10(9-15)20-11;/h10-11H,2-9,15H2,1H3,(H,16,17);1H/t10-,11+;/m1./s1
InChIKeyLQMWPEHQQTYPQU-DHXVBOOMSA-N
XLogP0.91
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 1-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride with MolForge

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Related Compounds

methyl 1-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]cyclopentane-1-carboxylate
CID 120785620
(2S,5R)-5-(aminomethyl)-N-(1-ethylcyclobutyl)oxolane-2-carboxamide;hydrochloride
CID 120793811
methyl 1-[[(2R)-oxolane-2-carbonyl]amino]cycloheptane-1-carboxylate
CID 94823655
(2S,5R)-5-(aminomethyl)-N-[(1-methylcyclopentyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120792797
(2S,5R)-5-(aminomethyl)-N-(1-phenylcyclopentyl)oxolane-2-carboxamide;hydrochloride
CID 120793343
methyl 2-[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]oxan-4-yl]acetate
CID 120793572
(2S,5R)-5-(aminomethyl)-N-[[1-(2-methoxyethyl)cyclobutyl]methyl]oxolane-2-carboxamide
CID 120796422
(2S,5R)-5-(aminomethyl)-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide;hydrochloride
CID 120793583
(2S,5R)-5-(aminomethyl)-N-(cyclohexylmethyl)oxolane-2-carboxamide
CID 120782860
methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]acetate
CID 120787676
(2S,5R)-5-(aminomethyl)-N-[(1-methylcyclobutyl)methyl]oxolane-2-carboxamide
CID 120794770
methyl 1-(1,4-dioxane-2-carbonylamino)cycloheptane-1-carboxylate
CID 47182071

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of methyl 1-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride (CID 120785387) is methyl 1-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride is COC(=O)C1(NC(=O)[C@@H]2CC[C@H](CN)O2)CCCCC1.Cl.
What is the InChIKey of methyl 1-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is LQMWPEHQQTYPQU-DHXVBOOMSA-N. The full InChI is InChI=1S/C14H24N2O4.ClH/c1-19-13(18)14(7-3-2-4-8-14)16-12(17)11-6-5-10(9-15)20-11;/h10-11H,2-9,15H2,1H3,(H,16,17);1H/t10-,11+;/m1./s1.
What are the key properties of methyl 1-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride?
methyl 1-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 320.82 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 120785387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).