1-hydroxy-4-[4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]butan-2-one

C18H23NO3 — CID 167603971

IUPAC1-hydroxy-4-[4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]butan-2-one
SMILESO=C(CO)CCc1ccc(C2(C(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C18H23NO3/c20-13-16(21)8-5-14-3-6-15(7-4-14)18(9-10-18)17(22)19-11-1-2-12-19/h3-4,6-7,20H,1-2,5,8-13H2
InChIKeyKCYPHGSWCNTJOX-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.83
Rot. Bonds6

About 1-hydroxy-4-[4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]butan-2-one

1-hydroxy-4-[4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]butan-2-one (PubChem CID 167603971) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-hydroxy-4-[4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]butan-2-one.

Molecular Properties

Compound Name1-hydroxy-4-[4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]butan-2-one
PubChem CID167603971
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name1-hydroxy-4-[4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]butan-2-one
SMILESO=C(CO)CCc1ccc(C2(C(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C18H23NO3/c20-13-16(21)8-5-14-3-6-15(7-4-14)18(9-10-18)17(22)19-11-1-2-12-19/h3-4,6-7,20H,1-2,5,8-13H2
InChIKeyKCYPHGSWCNTJOX-UHFFFAOYSA-N
XLogP1.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[4-(aminomethyl)phenyl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 165381996
[1-(4-bromophenyl)cyclopropyl]-piperidin-1-ylmethanone
CID 60715919
[1-[3-(aminomethyl)phenyl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 69308615
[1-(4-methylphenyl)cyclobutyl]-piperidin-1-ylmethanone
CID 146883856
1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 87020609
1-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-phenylpiperidin-1-yl]-3-phenylpropan-1-one
CID 23600348
N-[4-[1-(azepane-1-carbonyl)cyclobutyl]phenyl]acetamide
CID 53110570
1-hydroxy-4-(4-methylphenyl)butan-2-one
CID 22628483
N-[4-[1-(azepane-1-carbonyl)cyclobutyl]phenyl]propanamide
CID 53110577
[1-(3H-benzimidazol-5-yl)cyclopropyl]-pyrrolidin-1-ylmethanone
CID 70096005
[1-(4-aminophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone
CID 112558251
azepan-1-yl-[1-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]piperidin-4-yl]methanone
CID 55607122

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-[4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]butan-2-one?
The IUPAC name of 1-hydroxy-4-[4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]butan-2-one (CID 167603971) is 1-hydroxy-4-[4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]butan-2-one.
What is the SMILES notation for 1-hydroxy-4-[4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]butan-2-one?
The canonical SMILES for 1-hydroxy-4-[4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]butan-2-one is O=C(CO)CCc1ccc(C2(C(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of 1-hydroxy-4-[4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]butan-2-one?
The InChIKey is KCYPHGSWCNTJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c20-13-16(21)8-5-14-3-6-15(7-4-14)18(9-10-18)17(22)19-11-1-2-12-19/h3-4,6-7,20H,1-2,5,8-13H2.
What are the key properties of 1-hydroxy-4-[4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]butan-2-one?
1-hydroxy-4-[4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]butan-2-one has a molecular weight of 301.39 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-[4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]butan-2-one is sourced from PubChem (CID 167603971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).