[3-(2-chloroethyl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone

C16H22ClNO2 — CID 114801057

IUPAC[3-(2-chloroethyl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)N2CCC(CCCl)C2)cc1
InChIInChI=1S/C16H22ClNO2/c1-12(2)20-15-5-3-14(4-6-15)16(19)18-10-8-13(11-18)7-9-17/h3-6,12-13H,7-11H2,1-2H3
InChIKeyLXOGXSHKZJIJCO-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.56
Rot. Bonds5

About [3-(2-chloroethyl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone

[3-(2-chloroethyl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone (PubChem CID 114801057) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is [3-(2-chloroethyl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
PubChem CID114801057
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)N2CCC(CCCl)C2)cc1
InChIInChI=1S/C16H22ClNO2/c1-12(2)20-15-5-3-14(4-6-15)16(19)18-10-8-13(11-18)7-9-17/h3-6,12-13H,7-11H2,1-2H3
InChIKeyLXOGXSHKZJIJCO-UHFFFAOYSA-N
XLogP3.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-hydroxypyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 66262351
(4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801097
[3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 114801098
N-cyclopropyl-3-[(3S)-1-(4-propan-2-yloxybenzoyl)piperidin-3-yl]propanamide
CID 42308218
[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone;hydrochloride
CID 52985386
[4-(chloromethyl)piperidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 63397857
[(3S)-3-hydroxypiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 39950124
[3-(aminomethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone;hydrochloride
CID 119483399
1-(4-propan-2-yloxybenzoyl)piperidine-4-carboxylic acid
CID 17200636
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone
CID 114801176
[3-(aminomethyl)pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 62918972
(4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63395660

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone?
The IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone (CID 114801057) is [3-(2-chloroethyl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [3-(2-chloroethyl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [3-(2-chloroethyl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccc(C(=O)N2CCC(CCCl)C2)cc1.
What is the InChIKey of [3-(2-chloroethyl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone?
The InChIKey is LXOGXSHKZJIJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-12(2)20-15-5-3-14(4-6-15)16(19)18-10-8-13(11-18)7-9-17/h3-6,12-13H,7-11H2,1-2H3.
What are the key properties of [3-(2-chloroethyl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone?
[3-(2-chloroethyl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone has a molecular weight of 295.81 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethyl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 114801057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).