methyl (2S)-3-chloro-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C9H14ClNO2 — CID 58605883

IUPACmethyl (2S)-3-chloro-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2C(CN1Cl)C2(C)C
InChIInChI=1S/C9H14ClNO2/c1-9(2)5-4-11(10)7(6(5)9)8(12)13-3/h5-7H,4H2,1-3H3/t5?,6?,7-/m0/s1
InChIKeyRYKGXNMRTUAHCY-AHXFUIDQSA-N
MW203.67 g/mol
LogP1.27
Rot. Bonds1

About methyl (2S)-3-chloro-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl (2S)-3-chloro-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 58605883) has the molecular formula C9H14ClNO2 and a molecular weight of 203.67 g/mol. Its IUPAC name is methyl (2S)-3-chloro-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3-chloro-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID58605883
Molecular FormulaC9H14ClNO2
Molecular Weight203.67 g/mol
Exact Mass203.07
IUPAC Namemethyl (2S)-3-chloro-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2C(CN1Cl)C2(C)C
InChIInChI=1S/C9H14ClNO2/c1-9(2)5-4-11(10)7(6(5)9)8(12)13-3/h5-7H,4H2,1-3H3/t5?,6?,7-/m0/s1
InChIKeyRYKGXNMRTUAHCY-AHXFUIDQSA-N
XLogP1.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58262941
methyl 3-(2-amino-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 76533160
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
methyl (2S)-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58766711
dimethyl (2S,3S)-1-chloroaziridine-2,3-dicarboxylate
CID 10330243
methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58311058
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
methyl (1R,2S,5S)-3-(1,3-benzothiazole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 169194335
methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 169194360
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
methyl (1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58263159
methyl (1R,2S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58984345

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-chloro-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (2S)-3-chloro-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 58605883) is methyl (2S)-3-chloro-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (2S)-3-chloro-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (2S)-3-chloro-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)[C@@H]1C2C(CN1Cl)C2(C)C.
What is the InChIKey of methyl (2S)-3-chloro-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is RYKGXNMRTUAHCY-AHXFUIDQSA-N. The full InChI is InChI=1S/C9H14ClNO2/c1-9(2)5-4-11(10)7(6(5)9)8(12)13-3/h5-7H,4H2,1-3H3/t5?,6?,7-/m0/s1.
What are the key properties of methyl (2S)-3-chloro-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl (2S)-3-chloro-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 203.67 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-chloro-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 58605883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).