methyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride

C15H27ClN2O3 — CID 118703554

IUPACmethyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1[C@H]2[C@@H](CN1C(=O)[C@H](N)C(C)(C)C)C2(C)C.Cl
InChIInChI=1S/C15H26N2O3.ClH/c1-14(2,3)11(16)12(18)17-7-8-9(15(8,4)5)10(17)13(19)20-6;/h8-11H,7,16H2,1-6H3;1H/t8-,9-,10+,11+;/m1./s1
InChIKeyJHENMUSTZVBDIS-BRRSHKQASA-N
MW318.85 g/mol
LogP1.44
Rot. Bonds2

About methyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride

methyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride (PubChem CID 118703554) has the molecular formula C15H27ClN2O3 and a molecular weight of 318.85 g/mol. Its IUPAC name is methyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
PubChem CID118703554
Molecular FormulaC15H27ClN2O3
Molecular Weight318.85 g/mol
Exact Mass318.17
IUPAC Namemethyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1[C@H]2[C@@H](CN1C(=O)[C@H](N)C(C)(C)C)C2(C)C.Cl
InChIInChI=1S/C15H26N2O3.ClH/c1-14(2,3)11(16)12(18)17-7-8-9(15(8,4)5)10(17)13(19)20-6;/h8-11H,7,16H2,1-6H3;1H/t8-,9-,10+,11+;/m1./s1
InChIKeyJHENMUSTZVBDIS-BRRSHKQASA-N
XLogP1.44
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride with MolForge

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Related Compounds

methyl 3-(2-amino-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 76533160
methyl (2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58262941
methyl (2S)-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58766711
(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58705594
methyl (1R,2S,5S)-3-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 167482049
(1R,2S,5S)-3-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169194187
methyl (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 88949904
(1R)-N-(4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58818626
(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetic acid;methyl (2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
CID 162171090
methyl (2S)-3-chloro-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58605883
(1R,2S,5S)-3-(2-amino-3,3-dimethylbutanoyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxylic acid
CID 170165825
(1R,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(2S)-1-[(1R,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;hydrochloride
CID 160904333

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride?
The IUPAC name of methyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride (CID 118703554) is methyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride is COC(=O)[C@@H]1[C@H]2[C@@H](CN1C(=O)[C@H](N)C(C)(C)C)C2(C)C.Cl.
What is the InChIKey of methyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride?
The InChIKey is JHENMUSTZVBDIS-BRRSHKQASA-N. The full InChI is InChI=1S/C15H26N2O3.ClH/c1-14(2,3)11(16)12(18)17-7-8-9(15(8,4)5)10(17)13(19)20-6;/h8-11H,7,16H2,1-6H3;1H/t8-,9-,10+,11+;/m1./s1.
What are the key properties of methyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride?
methyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride has a molecular weight of 318.85 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride is sourced from PubChem (CID 118703554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).