methyl (1S,5S)-3-[2-(chloromethyl)prop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate

C11H16ClNO2 — CID 166095781

IUPACmethyl (1S,5S)-3-[2-(chloromethyl)prop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESC=C(CCl)CC1(C(=O)OC)C[C@@H]2C[C@@H]2N1
InChIInChI=1S/C11H16ClNO2/c1-7(6-12)4-11(10(14)15-2)5-8-3-9(8)13-11/h8-9,13H,1,3-6H2,2H3/t8-,9-,11?/m0/s1
InChIKeyGVYIGPCFAYNKMX-HBEAOTSJSA-N
MW229.71 g/mol
LogP1.47
Rot. Bonds4

About methyl (1S,5S)-3-[2-(chloromethyl)prop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate

methyl (1S,5S)-3-[2-(chloromethyl)prop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 166095781) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is methyl (1S,5S)-3-[2-(chloromethyl)prop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S)-3-[2-(chloromethyl)prop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID166095781
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Namemethyl (1S,5S)-3-[2-(chloromethyl)prop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESC=C(CCl)CC1(C(=O)OC)C[C@@H]2C[C@@H]2N1
InChIInChI=1S/C11H16ClNO2/c1-7(6-12)4-11(10(14)15-2)5-8-3-9(8)13-11/h8-9,13H,1,3-6H2,2H3/t8-,9-,11?/m0/s1
InChIKeyGVYIGPCFAYNKMX-HBEAOTSJSA-N
XLogP1.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,5R)-3-[2-(chloromethyl)prop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166095885
methyl (1S,5S)-3-(3-chloropropyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 167494800
methyl 2-[2-(chloromethyl)prop-2-enyl]-4-fluoropyrrolidine-2-carboxylate
CID 166095872
methyl (2S,4R)-2-[2-(chloromethyl)prop-2-enyl]-4-fluoropyrrolidine-2-carboxylate
CID 172577349
methyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate
CID 165124295
methyl 2-[[2-(1-adamantyl)acetyl]amino]prop-2-enoate
CID 101073433
1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(chloromethyl)prop-2-enyl]pyrrolidine-1,2-dicarboxylate
CID 171792786
methyl 2-[(1S,5R)-3-prop-2-enyl-3-bicyclo[3.2.0]heptanyl]acetate
CID 59065415
methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(3-chloro-2-oxopropyl)pyrrolidine-2-carboxylate
CID 169041374
methyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate
CID 45098783
dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate
CID 10727053
methyl (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate
CID 170992175

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S)-3-[2-(chloromethyl)prop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of methyl (1S,5S)-3-[2-(chloromethyl)prop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate (CID 166095781) is methyl (1S,5S)-3-[2-(chloromethyl)prop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for methyl (1S,5S)-3-[2-(chloromethyl)prop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for methyl (1S,5S)-3-[2-(chloromethyl)prop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate is C=C(CCl)CC1(C(=O)OC)C[C@@H]2C[C@@H]2N1.
What is the InChIKey of methyl (1S,5S)-3-[2-(chloromethyl)prop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is GVYIGPCFAYNKMX-HBEAOTSJSA-N. The full InChI is InChI=1S/C11H16ClNO2/c1-7(6-12)4-11(10(14)15-2)5-8-3-9(8)13-11/h8-9,13H,1,3-6H2,2H3/t8-,9-,11?/m0/s1.
What are the key properties of methyl (1S,5S)-3-[2-(chloromethyl)prop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate?
methyl (1S,5S)-3-[2-(chloromethyl)prop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 229.71 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S)-3-[2-(chloromethyl)prop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 166095781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).