methyl 3-[(1S)-3-(3-chloroindazol-1-yl)-2,2-dimethylcyclobutyl]propanoate

C17H21ClN2O2 — CID 176717290

IUPACmethyl 3-[(1S)-3-(3-chloroindazol-1-yl)-2,2-dimethylcyclobutyl]propanoate
SMILESCOC(=O)CC[C@H]1CC(n2nc(Cl)c3ccccc32)C1(C)C
InChIInChI=1S/C17H21ClN2O2/c1-17(2)11(8-9-15(21)22-3)10-14(17)20-13-7-5-4-6-12(13)16(18)19-20/h4-7,11,14H,8-10H2,1-3H3/t11-,14?/m0/s1
InChIKeyHTQGGEMVXRDQCP-ZSOXZCCMSA-N
MW320.82 g/mol
LogP4.23
Rot. Bonds4

About methyl 3-[(1S)-3-(3-chloroindazol-1-yl)-2,2-dimethylcyclobutyl]propanoate

methyl 3-[(1S)-3-(3-chloroindazol-1-yl)-2,2-dimethylcyclobutyl]propanoate (PubChem CID 176717290) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is methyl 3-[(1S)-3-(3-chloroindazol-1-yl)-2,2-dimethylcyclobutyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S)-3-(3-chloroindazol-1-yl)-2,2-dimethylcyclobutyl]propanoate
PubChem CID176717290
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Namemethyl 3-[(1S)-3-(3-chloroindazol-1-yl)-2,2-dimethylcyclobutyl]propanoate
SMILESCOC(=O)CC[C@H]1CC(n2nc(Cl)c3ccccc32)C1(C)C
InChIInChI=1S/C17H21ClN2O2/c1-17(2)11(8-9-15(21)22-3)10-14(17)20-13-7-5-4-6-12(13)16(18)19-20/h4-7,11,14H,8-10H2,1-3H3/t11-,14?/m0/s1
InChIKeyHTQGGEMVXRDQCP-ZSOXZCCMSA-N
XLogP4.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(1S)-3-(3-chloroindazol-1-yl)-2,2-dimethylcyclobutyl]propanoate with MolForge

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Related Compounds

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methyl 2-(3-chloroindol-1-yl)acetate
CID 62805557
methyl 2-(1-hydroxyindol-3-yl)acetate
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3-chloro-1-hydroxyindazole
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acetic acid;chlorobenzene;dimethyl butanedioate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-3-(3-chloroindazol-1-yl)-2,2-dimethylcyclobutyl]propanoate?
The IUPAC name of methyl 3-[(1S)-3-(3-chloroindazol-1-yl)-2,2-dimethylcyclobutyl]propanoate (CID 176717290) is methyl 3-[(1S)-3-(3-chloroindazol-1-yl)-2,2-dimethylcyclobutyl]propanoate.
What is the SMILES notation for methyl 3-[(1S)-3-(3-chloroindazol-1-yl)-2,2-dimethylcyclobutyl]propanoate?
The canonical SMILES for methyl 3-[(1S)-3-(3-chloroindazol-1-yl)-2,2-dimethylcyclobutyl]propanoate is COC(=O)CC[C@H]1CC(n2nc(Cl)c3ccccc32)C1(C)C.
What is the InChIKey of methyl 3-[(1S)-3-(3-chloroindazol-1-yl)-2,2-dimethylcyclobutyl]propanoate?
The InChIKey is HTQGGEMVXRDQCP-ZSOXZCCMSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-17(2)11(8-9-15(21)22-3)10-14(17)20-13-7-5-4-6-12(13)16(18)19-20/h4-7,11,14H,8-10H2,1-3H3/t11-,14?/m0/s1.
What are the key properties of methyl 3-[(1S)-3-(3-chloroindazol-1-yl)-2,2-dimethylcyclobutyl]propanoate?
methyl 3-[(1S)-3-(3-chloroindazol-1-yl)-2,2-dimethylcyclobutyl]propanoate has a molecular weight of 320.82 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-3-(3-chloroindazol-1-yl)-2,2-dimethylcyclobutyl]propanoate is sourced from PubChem (CID 176717290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).