[2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone

C16H18ClNO2 — CID 123215463

IUPAC[2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone
SMILESC=CC(=C)OCC1CCCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO2/c1-3-12(2)20-11-15-5-4-10-18(15)16(19)13-6-8-14(17)9-7-13/h3,6-9,15H,1-2,4-5,10-11H2
InChIKeySIJLPVYKKVNBPA-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.66
Rot. Bonds5

About [2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone

[2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone (PubChem CID 123215463) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is [2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone
PubChem CID123215463
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name[2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone
SMILESC=CC(=C)OCC1CCCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO2/c1-3-12(2)20-11-15-5-4-10-18(15)16(19)13-6-8-14(17)9-7-13/h3,6-9,15H,1-2,4-5,10-11H2
InChIKeySIJLPVYKKVNBPA-UHFFFAOYSA-N
XLogP3.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 123841527
(4-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883
4-[[(2R)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide
CID 92900609
4-[[1-(4-chlorobenzoyl)pyrrolidin-2-yl]methoxy]-N-cyclopropylbenzamide
CID 50846259
(3,4-dichlorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866902
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride
CID 119633327
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide;hydrochloride
CID 119631367
(1-carbamoylpyrrolidin-2-yl)methyl 3-(4-chlorophenyl)-2-methylprop-2-enoate
CID 71908080
2-[(2S)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone
CID 95974386
4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 79028617
4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 66260511
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 66861500

Frequently Asked Questions

What is the IUPAC name of [2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone (CID 123215463) is [2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone is C=CC(=C)OCC1CCCN1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone?
The InChIKey is SIJLPVYKKVNBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-3-12(2)20-11-15-5-4-10-18(15)16(19)13-6-8-14(17)9-7-13/h3,6-9,15H,1-2,4-5,10-11H2.
What are the key properties of [2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone?
[2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 291.78 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 123215463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).