1-[5-[(3-chlorophenyl)-hydroxymethyl]-2-propanoylpyrrolidin-2-yl]propan-1-one

C17H22ClNO3 — CID 70517621

IUPAC1-[5-[(3-chlorophenyl)-hydroxymethyl]-2-propanoylpyrrolidin-2-yl]propan-1-one
SMILESCCC(=O)C1(C(=O)CC)CCC(C(O)c2cccc(Cl)c2)N1
InChIInChI=1S/C17H22ClNO3/c1-3-14(20)17(15(21)4-2)9-8-13(19-17)16(22)11-6-5-7-12(18)10-11/h5-7,10,13,16,19,22H,3-4,8-9H2,1-2H3
InChIKeyRSOOFBMPSHVJCN-UHFFFAOYSA-N
MW323.82 g/mol
LogP2.82
Rot. Bonds6

About 1-[5-[(3-chlorophenyl)-hydroxymethyl]-2-propanoylpyrrolidin-2-yl]propan-1-one

1-[5-[(3-chlorophenyl)-hydroxymethyl]-2-propanoylpyrrolidin-2-yl]propan-1-one (PubChem CID 70517621) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-[5-[(3-chlorophenyl)-hydroxymethyl]-2-propanoylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[(3-chlorophenyl)-hydroxymethyl]-2-propanoylpyrrolidin-2-yl]propan-1-one
PubChem CID70517621
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name1-[5-[(3-chlorophenyl)-hydroxymethyl]-2-propanoylpyrrolidin-2-yl]propan-1-one
SMILESCCC(=O)C1(C(=O)CC)CCC(C(O)c2cccc(Cl)c2)N1
InChIInChI=1S/C17H22ClNO3/c1-3-14(20)17(15(21)4-2)9-8-13(19-17)16(22)11-6-5-7-12(18)10-11/h5-7,10,13,16,19,22H,3-4,8-9H2,1-2H3
InChIKeyRSOOFBMPSHVJCN-UHFFFAOYSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(R)-(3-chlorophenyl)-[(2R)-4,4-dimethylazetidin-2-yl]methanol
CID 155126922
(Z)-but-2-enedioic acid;(S)-(3-chlorophenyl)-(4,4-dimethylazetidin-2-yl)methanol
CID 155127072
(3-chlorophenyl)-[(2R,5S)-5-propylpyrrolidin-2-yl]methanol
CID 170314593
(3-chlorophenyl)-[(2R,6S)-6-propylpiperidin-2-yl]methanol;hydrochloride
CID 138473406
(6R)-6-[(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylpiperidine-1-carboxylic acid
CID 155126957
3-[(R)-[(2R)-5,5-dimethylpyrrolidin-2-yl]-hydroxymethyl]phenol
CID 155134303
(R)-[(2R)-5,5-dimethylpyrrolidin-2-yl]-(3-methylphenyl)methanol
CID 162391391
3-[2-(3-chlorophenyl)-2-hydroxyethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 111476304
(S)-(3-chlorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol
CID 163219268
(R)-(3-chlorophenyl)-[(3R)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol;hydrochloride
CID 163219237
N-[2-[1-(3-chlorophenyl)propylamino]ethyl]cyclopropanecarboxamide
CID 115667883
[1-(aminomethyl)-4-methylcyclohexyl]-(3-chlorophenyl)methanol
CID 79138876

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-chlorophenyl)-hydroxymethyl]-2-propanoylpyrrolidin-2-yl]propan-1-one?
The IUPAC name of 1-[5-[(3-chlorophenyl)-hydroxymethyl]-2-propanoylpyrrolidin-2-yl]propan-1-one (CID 70517621) is 1-[5-[(3-chlorophenyl)-hydroxymethyl]-2-propanoylpyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-[(3-chlorophenyl)-hydroxymethyl]-2-propanoylpyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 1-[5-[(3-chlorophenyl)-hydroxymethyl]-2-propanoylpyrrolidin-2-yl]propan-1-one is CCC(=O)C1(C(=O)CC)CCC(C(O)c2cccc(Cl)c2)N1.
What is the InChIKey of 1-[5-[(3-chlorophenyl)-hydroxymethyl]-2-propanoylpyrrolidin-2-yl]propan-1-one?
The InChIKey is RSOOFBMPSHVJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-3-14(20)17(15(21)4-2)9-8-13(19-17)16(22)11-6-5-7-12(18)10-11/h5-7,10,13,16,19,22H,3-4,8-9H2,1-2H3.
What are the key properties of 1-[5-[(3-chlorophenyl)-hydroxymethyl]-2-propanoylpyrrolidin-2-yl]propan-1-one?
1-[5-[(3-chlorophenyl)-hydroxymethyl]-2-propanoylpyrrolidin-2-yl]propan-1-one has a molecular weight of 323.82 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-chlorophenyl)-hydroxymethyl]-2-propanoylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 70517621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).