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

C10H16ClNO2 — CID 167494800

IUPACmethyl (1S,5S)-3-(3-chloropropyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC(=O)C1(CCCCl)C[C@@H]2C[C@@H]2N1
InChIInChI=1S/C10H16ClNO2/c1-14-9(13)10(3-2-4-11)6-7-5-8(7)12-10/h7-8,12H,2-6H2,1H3/t7-,8-,10?/m0/s1
InChIKeyZSUUMQJOCBSSDS-JIBHNJPVSA-N
MW217.70 g/mol
LogP1.30
Rot. Bonds4

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

methyl (1S,5S)-3-(3-chloropropyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 167494800) has the molecular formula C10H16ClNO2 and a molecular weight of 217.70 g/mol. Its IUPAC name is methyl (1S,5S)-3-(3-chloropropyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S)-3-(3-chloropropyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID167494800
Molecular FormulaC10H16ClNO2
Molecular Weight217.70 g/mol
Exact Mass217.09
IUPAC Namemethyl (1S,5S)-3-(3-chloropropyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC(=O)C1(CCCCl)C[C@@H]2C[C@@H]2N1
InChIInChI=1S/C10H16ClNO2/c1-14-9(13)10(3-2-4-11)6-7-5-8(7)12-10/h7-8,12H,2-6H2,1H3/t7-,8-,10?/m0/s1
InChIKeyZSUUMQJOCBSSDS-JIBHNJPVSA-N
XLogP1.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[2-(chloromethyl)prop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166095781
methyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate
CID 165124295
methyl 5-(3-chloropropyl)-4-azaspiro[2.4]heptane-5-carboxylate;hydrochloride
CID 170166743
methyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate
CID 168990878
methyl 2-(3-chloropropyl)-4-(difluoromethylidene)pyrrolidine-2-carboxylate
CID 166095886
methyl (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate
CID 170992175
(2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylic acid
CID 175793603
methyl 2-hexylpyrrolidine-2-carboxylate
CID 123305776
3-O-tert-butyl 2-O-methyl (1S,5R)-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 176778277
methyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 70591056
methyl 2-[2-(chloromethyl)prop-2-enyl]-4-fluoropyrrolidine-2-carboxylate
CID 166095872

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S)-3-(3-chloropropyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of methyl (1S,5S)-3-(3-chloropropyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate (CID 167494800) is methyl (1S,5S)-3-(3-chloropropyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for methyl (1S,5S)-3-(3-chloropropyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for methyl (1S,5S)-3-(3-chloropropyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate is COC(=O)C1(CCCCl)C[C@@H]2C[C@@H]2N1.
What is the InChIKey of methyl (1S,5S)-3-(3-chloropropyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is ZSUUMQJOCBSSDS-JIBHNJPVSA-N. The full InChI is InChI=1S/C10H16ClNO2/c1-14-9(13)10(3-2-4-11)6-7-5-8(7)12-10/h7-8,12H,2-6H2,1H3/t7-,8-,10?/m0/s1.
What are the key properties of methyl (1S,5S)-3-(3-chloropropyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate?
methyl (1S,5S)-3-(3-chloropropyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 217.70 g/mol, XLogP of 1.30, 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-(3-chloropropyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 167494800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).