[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone

C16H20ClNO — CID 102787129

IUPAC[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
SMILESCC1CCN(C(=O)C2(c3ccccc3)CC2)C1CCl
InChIInChI=1S/C16H20ClNO/c1-12-7-10-18(14(12)11-17)15(19)16(8-9-16)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
InChIKeyMGTGJXXOJOGXEL-UHFFFAOYSA-N
MW277.79 g/mol
LogP3.19
Rot. Bonds3

About [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone

[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone (PubChem CID 102787129) has the molecular formula C16H20ClNO and a molecular weight of 277.79 g/mol. Its IUPAC name is [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
PubChem CID102787129
Molecular FormulaC16H20ClNO
Molecular Weight277.79 g/mol
Exact Mass277.12
IUPAC Name[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
SMILESCC1CCN(C(=O)C2(c3ccccc3)CC2)C1CCl
InChIInChI=1S/C16H20ClNO/c1-12-7-10-18(14(12)11-17)15(19)16(8-9-16)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
InChIKeyMGTGJXXOJOGXEL-UHFFFAOYSA-N
XLogP3.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.79
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
The IUPAC name of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone (CID 102787129) is [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone.
What is the SMILES notation for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
The canonical SMILES for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone is CC1CCN(C(=O)C2(c3ccccc3)CC2)C1CCl.
What is the InChIKey of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
The InChIKey is MGTGJXXOJOGXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO/c1-12-7-10-18(14(12)11-17)15(19)16(8-9-16)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3.
What are the key properties of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone has a molecular weight of 277.79 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone is sourced from PubChem (CID 102787129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).