(3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone

C12H14ClNO3 — CID 79733149

IUPAC(3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(Cl)C2)cc1O
InChIInChI=1S/C12H14ClNO3/c1-17-11-3-2-8(6-10(11)15)12(16)14-5-4-9(13)7-14/h2-3,6,9,15H,4-5,7H2,1H3
InChIKeyZWBBMKOEMUEMBH-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.85
Rot. Bonds2

About (3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone

(3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone (PubChem CID 79733149) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is (3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name(3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
PubChem CID79733149
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name(3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(Cl)C2)cc1O
InChIInChI=1S/C12H14ClNO3/c1-17-11-3-2-8(6-10(11)15)12(16)14-5-4-9(13)7-14/h2-3,6,9,15H,4-5,7H2,1H3
InChIKeyZWBBMKOEMUEMBH-UHFFFAOYSA-N
XLogP1.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 56900540
(3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 63394230
(3-hydroxy-4-methoxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 79673435
(3-hydroxy-4-methoxyphenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 112696542
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79672567
2-[1-(3-hydroxy-4-methoxybenzoyl)piperidin-4-yl]acetamide
CID 79672061
[4-(2-aminoethyl)piperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 79732941
(3-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 63393366
(3,4-dimethoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749717
[(4Z)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 114500880
(4-ethyl-3-methylpiperazin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79726610
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79673450

Frequently Asked Questions

What is the IUPAC name of (3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone?
The IUPAC name of (3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone (CID 79733149) is (3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone.
What is the SMILES notation for (3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone?
The canonical SMILES for (3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCC(Cl)C2)cc1O.
What is the InChIKey of (3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone?
The InChIKey is ZWBBMKOEMUEMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-17-11-3-2-8(6-10(11)15)12(16)14-5-4-9(13)7-14/h2-3,6,9,15H,4-5,7H2,1H3.
What are the key properties of (3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone?
(3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone has a molecular weight of 255.70 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone is sourced from PubChem (CID 79733149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).