(1S)-2,2-dichloro-N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]cyclopropane-1-carboxamide

C15H14Cl2N2O3 — CID 95774363

IUPAC(1S)-2,2-dichloro-N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]cyclopropane-1-carboxamide
SMILESO=C1C[C@@H](Cc2ccc(NC(=O)[C@@H]3CC3(Cl)Cl)cc2)C(=O)N1
InChIInChI=1S/C15H14Cl2N2O3/c16-15(17)7-11(15)14(22)18-10-3-1-8(2-4-10)5-9-6-12(20)19-13(9)21/h1-4,9,11H,5-7H2,(H,18,22)(H,19,20,21)/t9-,11+/m1/s1
InChIKeyUAMDIMDZHNTEHN-KOLCDFICSA-N
MW341.19 g/mol
LogP2.02
Rot. Bonds4

About (1S)-2,2-dichloro-N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]cyclopropane-1-carboxamide

(1S)-2,2-dichloro-N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 95774363) has the molecular formula C15H14Cl2N2O3 and a molecular weight of 341.19 g/mol. Its IUPAC name is (1S)-2,2-dichloro-N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dichloro-N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]cyclopropane-1-carboxamide
PubChem CID95774363
Molecular FormulaC15H14Cl2N2O3
Molecular Weight341.19 g/mol
Exact Mass340.04
IUPAC Name(1S)-2,2-dichloro-N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]cyclopropane-1-carboxamide
SMILESO=C1C[C@@H](Cc2ccc(NC(=O)[C@@H]3CC3(Cl)Cl)cc2)C(=O)N1
InChIInChI=1S/C15H14Cl2N2O3/c16-15(17)7-11(15)14(22)18-10-3-1-8(2-4-10)5-9-6-12(20)19-13(9)21/h1-4,9,11H,5-7H2,(H,18,22)(H,19,20,21)/t9-,11+/m1/s1
InChIKeyUAMDIMDZHNTEHN-KOLCDFICSA-N
XLogP2.02
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dichloro-N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-dichloro-N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]cyclopropane-1-carboxamide (CID 95774363) is (1S)-2,2-dichloro-N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dichloro-N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dichloro-N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]cyclopropane-1-carboxamide is O=C1C[C@@H](Cc2ccc(NC(=O)[C@@H]3CC3(Cl)Cl)cc2)C(=O)N1.
What is the InChIKey of (1S)-2,2-dichloro-N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is UAMDIMDZHNTEHN-KOLCDFICSA-N. The full InChI is InChI=1S/C15H14Cl2N2O3/c16-15(17)7-11(15)14(22)18-10-3-1-8(2-4-10)5-9-6-12(20)19-13(9)21/h1-4,9,11H,5-7H2,(H,18,22)(H,19,20,21)/t9-,11+/m1/s1.
What are the key properties of (1S)-2,2-dichloro-N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]cyclopropane-1-carboxamide?
(1S)-2,2-dichloro-N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 341.19 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dichloro-N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 95774363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).