3-O-tert-butyl 2-O-methyl (1S,5R)-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

C15H24ClNO4 — CID 176778277

IUPAC3-O-tert-butyl 2-O-methyl (1S,5R)-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCOC(=O)C1(CCCCl)[C@H]2C[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24ClNO4/c1-14(2,3)21-13(19)17-9-10-8-11(10)15(17,6-5-7-16)12(18)20-4/h10-11H,5-9H2,1-4H3/t10-,11-,15?/m0/s1
InChIKeyXMMHJSRBHMEFSP-AKABHXMESA-N
MW317.81 g/mol
LogP2.80
Rot. Bonds4

About 3-O-tert-butyl 2-O-methyl (1S,5R)-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

3-O-tert-butyl 2-O-methyl (1S,5R)-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (PubChem CID 176778277) has the molecular formula C15H24ClNO4 and a molecular weight of 317.81 g/mol. Its IUPAC name is 3-O-tert-butyl 2-O-methyl (1S,5R)-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 2-O-methyl (1S,5R)-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
PubChem CID176778277
Molecular FormulaC15H24ClNO4
Molecular Weight317.81 g/mol
Exact Mass317.14
IUPAC Name3-O-tert-butyl 2-O-methyl (1S,5R)-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCOC(=O)C1(CCCCl)[C@H]2C[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24ClNO4/c1-14(2,3)21-13(19)17-9-10-8-11(10)15(17,6-5-7-16)12(18)20-4/h10-11H,5-9H2,1-4H3/t10-,11-,15?/m0/s1
InChIKeyXMMHJSRBHMEFSP-AKABHXMESA-N
XLogP2.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.81
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-O-tert-butyl 2-O-methyl (1S,5R)-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 2-O-methyl 2-(3-chloropropyl)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate
CID 170357054
1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate
CID 123694667
tert-butyl (2R)-2-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate
CID 124580118
1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-methoxy-2,3-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793127
tert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate
CID 135078235
2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate
CID 14661831
1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate
CID 86586305
1-O-tert-butyl 2-O-ethyl 2-(3-chloropropyl)-3-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
CID 178027274
tert-butyl (2R,4S)-4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 125424082
2-O-tert-butyl 5-O-methyl (1R,4S,5R)-2-azabicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 130883440
tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 126838253
5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate
CID 155905506

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 2-O-methyl (1S,5R)-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 2-O-methyl (1S,5R)-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (CID 176778277) is 3-O-tert-butyl 2-O-methyl (1S,5R)-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 2-O-methyl (1S,5R)-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 2-O-methyl (1S,5R)-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is COC(=O)C1(CCCCl)[C@H]2C[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 2-O-methyl (1S,5R)-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The InChIKey is XMMHJSRBHMEFSP-AKABHXMESA-N. The full InChI is InChI=1S/C15H24ClNO4/c1-14(2,3)21-13(19)17-9-10-8-11(10)15(17,6-5-7-16)12(18)20-4/h10-11H,5-9H2,1-4H3/t10-,11-,15?/m0/s1.
What are the key properties of 3-O-tert-butyl 2-O-methyl (1S,5R)-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
3-O-tert-butyl 2-O-methyl (1S,5R)-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate has a molecular weight of 317.81 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 2-O-methyl (1S,5R)-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is sourced from PubChem (CID 176778277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).