cis-(1S,3S)-N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

C17H20ClNO3 — CID 34540537

IUPACcis-(1S,3S)-N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=C[C@H]1[C@H](C(=O)Nc2cc3c(cc2Cl)OCO3)C1(C)C
InChIInChI=1S/C17H20ClNO3/c1-9(2)5-10-15(17(10,3)4)16(20)19-12-7-14-13(6-11(12)18)21-8-22-14/h5-7,10,15H,8H2,1-4H3,(H,19,20)/t10-,15+/m0/s1
InChIKeyJWJXECVIFYDOET-ZUZCIYMTSA-N
MW321.80 g/mol
LogP4.25
Rot. Bonds3

About cis-(1S,3S)-N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

cis-(1S,3S)-N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (PubChem CID 34540537) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is cis-(1S,3S)-N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3S)-N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
PubChem CID34540537
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Namecis-(1S,3S)-N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=C[C@H]1[C@H](C(=O)Nc2cc3c(cc2Cl)OCO3)C1(C)C
InChIInChI=1S/C17H20ClNO3/c1-9(2)5-10-15(17(10,3)4)16(20)19-12-7-14-13(6-11(12)18)21-8-22-14/h5-7,10,15H,8H2,1-4H3,(H,19,20)/t10-,15+/m0/s1
InChIKeyJWJXECVIFYDOET-ZUZCIYMTSA-N
XLogP4.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,3S)-N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (CID 34540537) is cis-(1S,3S)-N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,3S)-N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,3S)-N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is CC(C)=C[C@H]1[C@H](C(=O)Nc2cc3c(cc2Cl)OCO3)C1(C)C.
What is the InChIKey of cis-(1S,3S)-N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The InChIKey is JWJXECVIFYDOET-ZUZCIYMTSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-9(2)5-10-15(17(10,3)4)16(20)19-12-7-14-13(6-11(12)18)21-8-22-14/h5-7,10,15H,8H2,1-4H3,(H,19,20)/t10-,15+/m0/s1.
What are the key properties of cis-(1S,3S)-N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
cis-(1S,3S)-N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide has a molecular weight of 321.80 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 34540537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).