methyl (2S,3S)-3-amino-2-azido-4-cyclohexylbutanoate;hydrochloride

C11H21ClN4O2 — CID 18631415

IUPACmethyl (2S,3S)-3-amino-2-azido-4-cyclohexylbutanoate;hydrochloride
SMILESCOC(=O)[C@@H](N=[N+]=[N-])[C@@H](N)CC1CCCCC1.Cl
InChIInChI=1S/C11H20N4O2.ClH/c1-17-11(16)10(14-15-13)9(12)7-8-5-3-2-4-6-8;/h8-10H,2-7,12H2,1H3;1H/t9-,10-;/m0./s1
InChIKeyURPZWKZFYISSKN-IYPAPVHQSA-N
MW276.77 g/mol
LogP2.56
Rot. Bonds5

About methyl (2S,3S)-3-amino-2-azido-4-cyclohexylbutanoate;hydrochloride

methyl (2S,3S)-3-amino-2-azido-4-cyclohexylbutanoate;hydrochloride (PubChem CID 18631415) has the molecular formula C11H21ClN4O2 and a molecular weight of 276.77 g/mol. Its IUPAC name is methyl (2S,3S)-3-amino-2-azido-4-cyclohexylbutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,3S)-3-amino-2-azido-4-cyclohexylbutanoate;hydrochloride
PubChem CID18631415
Molecular FormulaC11H21ClN4O2
Molecular Weight276.77 g/mol
Exact Mass276.14
IUPAC Namemethyl (2S,3S)-3-amino-2-azido-4-cyclohexylbutanoate;hydrochloride
SMILESCOC(=O)[C@@H](N=[N+]=[N-])[C@@H](N)CC1CCCCC1.Cl
InChIInChI=1S/C11H20N4O2.ClH/c1-17-11(16)10(14-15-13)9(12)7-8-5-3-2-4-6-8;/h8-10H,2-7,12H2,1H3;1H/t9-,10-;/m0./s1
InChIKeyURPZWKZFYISSKN-IYPAPVHQSA-N
XLogP2.56
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S)-2-azido-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18631418
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
methyl (2S,3S)-3-azido-4-cyclohexyl-2-trimethylsilyloxybutanoate
CID 11099031
2-(cyclopentylmethyl)-3-methoxy-3-oxopropanoic acid
CID 11672870
methyl (2S)-2-amino-3-cyclobutylpropanoate;hydrochloride
CID 137346923
ethyl (2S)-2-amino-3-cyclohexylpropanoate;hydrochloride
CID 67876797
(2S,3R)-4-amino-1-azido-5-cyclohexylpentane-2,3-diol
CID 58964071
methyl 2-[(2-amino-3-cyclohexylpropanoyl)amino]-3-cyclohexylpropanoate
CID 171080468
4-amino-5-cyclobutyl-3-hydroxypentan-2-one;methane;methyl 3-amino-4-cyclobutyl-2-hydroxybutanoate;molecular fluorine
CID 158068360
methyl 2-amino-3-cyclopropylpropanoate;hydrochloride
CID 66593108
methyl (2S,4R)-1-(2-amino-3-cyclohexylpropanoyl)-4-azidopyrrolidine-2-carboxylate;hydrochloride
CID 175399297
methyl 2-(cyclohexylmethyl)-3-hydroxy-3-methylbutanoate
CID 164683725

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-amino-2-azido-4-cyclohexylbutanoate;hydrochloride?
The IUPAC name of methyl (2S,3S)-3-amino-2-azido-4-cyclohexylbutanoate;hydrochloride (CID 18631415) is methyl (2S,3S)-3-amino-2-azido-4-cyclohexylbutanoate;hydrochloride.
What is the SMILES notation for methyl (2S,3S)-3-amino-2-azido-4-cyclohexylbutanoate;hydrochloride?
The canonical SMILES for methyl (2S,3S)-3-amino-2-azido-4-cyclohexylbutanoate;hydrochloride is COC(=O)[C@@H](N=[N+]=[N-])[C@@H](N)CC1CCCCC1.Cl.
What is the InChIKey of methyl (2S,3S)-3-amino-2-azido-4-cyclohexylbutanoate;hydrochloride?
The InChIKey is URPZWKZFYISSKN-IYPAPVHQSA-N. The full InChI is InChI=1S/C11H20N4O2.ClH/c1-17-11(16)10(14-15-13)9(12)7-8-5-3-2-4-6-8;/h8-10H,2-7,12H2,1H3;1H/t9-,10-;/m0./s1.
What are the key properties of methyl (2S,3S)-3-amino-2-azido-4-cyclohexylbutanoate;hydrochloride?
methyl (2S,3S)-3-amino-2-azido-4-cyclohexylbutanoate;hydrochloride has a molecular weight of 276.77 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-amino-2-azido-4-cyclohexylbutanoate;hydrochloride is sourced from PubChem (CID 18631415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).