4-[[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate

C15H14Cl2NO3- — CID 7453301

IUPAC4-[[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C15H15Cl2NO3/c1-15(2)10(7-11(16)17)12(15)13(19)18-9-5-3-8(4-6-9)14(20)21/h3-7,10,12H,1-2H3,(H,18,19)(H,20,21)/p-1/t10-,12-/m1/s1
InChIKeyPIPHJIAVRSNMCM-ZYHUDNBSSA-M
MW327.19 g/mol
LogP2.58
Rot. Bonds4

About 4-[[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate

4-[[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate (PubChem CID 7453301) has the molecular formula C15H14Cl2NO3- and a molecular weight of 327.19 g/mol. Its IUPAC name is 4-[[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Name4-[[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate
PubChem CID7453301
Molecular FormulaC15H14Cl2NO3-
Molecular Weight327.19 g/mol
Exact Mass326.04
IUPAC Name4-[[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C15H15Cl2NO3/c1-15(2)10(7-11(16)17)12(15)13(19)18-9-5-3-8(4-6-9)14(20)21/h3-7,10,12H,1-2H3,(H,18,19)(H,20,21)/p-1/t10-,12-/m1/s1
InChIKeyPIPHJIAVRSNMCM-ZYHUDNBSSA-M
XLogP2.58
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate?
The IUPAC name of 4-[[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate (CID 7453301) is 4-[[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for 4-[[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for 4-[[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate is CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate?
The InChIKey is PIPHJIAVRSNMCM-ZYHUDNBSSA-M. The full InChI is InChI=1S/C15H15Cl2NO3/c1-15(2)10(7-11(16)17)12(15)13(19)18-9-5-3-8(4-6-9)14(20)21/h3-7,10,12H,1-2H3,(H,18,19)(H,20,21)/p-1/t10-,12-/m1/s1.
What are the key properties of 4-[[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate?
4-[[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate has a molecular weight of 327.19 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 7453301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).