N-[(3,4-dichlorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylacetamide

C14H18Cl2N2O2 — CID 111123262

IUPACN-[(3,4-dichlorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1CC[C@H](O)C1
InChIInChI=1S/C14H18Cl2N2O2/c1-17(7-10-2-3-12(15)13(16)6-10)14(20)9-18-5-4-11(19)8-18/h2-3,6,11,19H,4-5,7-9H2,1H3/t11-/m0/s1
InChIKeyPSSAPLPMLFNZJD-NSHDSACASA-N
MW317.22 g/mol
LogP2.02
Rot. Bonds4

About N-[(3,4-dichlorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylacetamide

N-[(3,4-dichlorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylacetamide (PubChem CID 111123262) has the molecular formula C14H18Cl2N2O2 and a molecular weight of 317.22 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylacetamide
PubChem CID111123262
Molecular FormulaC14H18Cl2N2O2
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1CC[C@H](O)C1
InChIInChI=1S/C14H18Cl2N2O2/c1-17(7-10-2-3-12(15)13(16)6-10)14(20)9-18-5-4-11(19)8-18/h2-3,6,11,19H,4-5,7-9H2,1H3/t11-/m0/s1
InChIKeyPSSAPLPMLFNZJD-NSHDSACASA-N
XLogP2.02
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylacetamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylacetamide (CID 111123262) is N-[(3,4-dichlorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylacetamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylacetamide is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1CC[C@H](O)C1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylacetamide?
The InChIKey is PSSAPLPMLFNZJD-NSHDSACASA-N. The full InChI is InChI=1S/C14H18Cl2N2O2/c1-17(7-10-2-3-12(15)13(16)6-10)14(20)9-18-5-4-11(19)8-18/h2-3,6,11,19H,4-5,7-9H2,1H3/t11-/m0/s1.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylacetamide?
N-[(3,4-dichlorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylacetamide has a molecular weight of 317.22 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 111123262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).