(3-tert-butyl-3-hydroxypyrrolidin-1-yl)-[1-(4-chlorophenyl)cyclopropyl]methanone

C18H24ClNO2 — CID 66661540

IUPAC(3-tert-butyl-3-hydroxypyrrolidin-1-yl)-[1-(4-chlorophenyl)cyclopropyl]methanone
SMILESCC(C)(C)C1(O)CCN(C(=O)C2(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C18H24ClNO2/c1-16(2,3)18(22)10-11-20(12-18)15(21)17(8-9-17)13-4-6-14(19)7-5-13/h4-7,22H,8-12H2,1-3H3
InChIKeyGBAOKTRPDHZUSL-UHFFFAOYSA-N
MW321.85 g/mol
LogP3.38
Rot. Bonds2

About (3-tert-butyl-3-hydroxypyrrolidin-1-yl)-[1-(4-chlorophenyl)cyclopropyl]methanone

(3-tert-butyl-3-hydroxypyrrolidin-1-yl)-[1-(4-chlorophenyl)cyclopropyl]methanone (PubChem CID 66661540) has the molecular formula C18H24ClNO2 and a molecular weight of 321.85 g/mol. Its IUPAC name is (3-tert-butyl-3-hydroxypyrrolidin-1-yl)-[1-(4-chlorophenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name(3-tert-butyl-3-hydroxypyrrolidin-1-yl)-[1-(4-chlorophenyl)cyclopropyl]methanone
PubChem CID66661540
Molecular FormulaC18H24ClNO2
Molecular Weight321.85 g/mol
Exact Mass321.15
IUPAC Name(3-tert-butyl-3-hydroxypyrrolidin-1-yl)-[1-(4-chlorophenyl)cyclopropyl]methanone
SMILESCC(C)(C)C1(O)CCN(C(=O)C2(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C18H24ClNO2/c1-16(2,3)18(22)10-11-20(12-18)15(21)17(8-9-17)13-4-6-14(19)7-5-13/h4-7,22H,8-12H2,1-3H3
InChIKeyGBAOKTRPDHZUSL-UHFFFAOYSA-N
XLogP3.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146609
[1-(4-chlorophenyl)cyclopropyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874970
1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251424
[1-(4-chlorophenyl)cyclopropyl]-(8-methylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 11618178
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-chlorophenyl)cyclohexyl]methanone
CID 120810169
[1-(4-chlorophenyl)cyclopropyl]-piperazin-1-ylmethanone
CID 50742286
[1-(4-chlorophenyl)cyclopropyl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114679970
[1-(4-chlorophenyl)cyclopropyl]-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone
CID 126814038
[1-(4-chlorophenyl)cyclobutyl]-(4-methylpiperazin-1-yl)methanone
CID 134016732
[1-(4-chlorophenyl)cyclobutyl]-(3-hydroxypiperidin-1-yl)methanone;ethane
CID 142125179
[1-(4-chlorophenyl)cyclobutyl]-(3-methylpiperidin-1-yl)methanone
CID 59277648
methyl 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylate
CID 112733543

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-3-hydroxypyrrolidin-1-yl)-[1-(4-chlorophenyl)cyclopropyl]methanone?
The IUPAC name of (3-tert-butyl-3-hydroxypyrrolidin-1-yl)-[1-(4-chlorophenyl)cyclopropyl]methanone (CID 66661540) is (3-tert-butyl-3-hydroxypyrrolidin-1-yl)-[1-(4-chlorophenyl)cyclopropyl]methanone.
What is the SMILES notation for (3-tert-butyl-3-hydroxypyrrolidin-1-yl)-[1-(4-chlorophenyl)cyclopropyl]methanone?
The canonical SMILES for (3-tert-butyl-3-hydroxypyrrolidin-1-yl)-[1-(4-chlorophenyl)cyclopropyl]methanone is CC(C)(C)C1(O)CCN(C(=O)C2(c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of (3-tert-butyl-3-hydroxypyrrolidin-1-yl)-[1-(4-chlorophenyl)cyclopropyl]methanone?
The InChIKey is GBAOKTRPDHZUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO2/c1-16(2,3)18(22)10-11-20(12-18)15(21)17(8-9-17)13-4-6-14(19)7-5-13/h4-7,22H,8-12H2,1-3H3.
What are the key properties of (3-tert-butyl-3-hydroxypyrrolidin-1-yl)-[1-(4-chlorophenyl)cyclopropyl]methanone?
(3-tert-butyl-3-hydroxypyrrolidin-1-yl)-[1-(4-chlorophenyl)cyclopropyl]methanone has a molecular weight of 321.85 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-3-hydroxypyrrolidin-1-yl)-[1-(4-chlorophenyl)cyclopropyl]methanone is sourced from PubChem (CID 66661540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).