1-[2-[(3R)-3-(3-methylbutoxy)pyrrolidine-1-carbonyl]phenyl]ethanone

C18H25NO3 — CID 96784337

IUPAC1-[2-[(3R)-3-(3-methylbutoxy)pyrrolidine-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1C(=O)N1CC[C@@H](OCCC(C)C)C1
InChIInChI=1S/C18H25NO3/c1-13(2)9-11-22-15-8-10-19(12-15)18(21)17-7-5-4-6-16(17)14(3)20/h4-7,13,15H,8-12H2,1-3H3/t15-/m1/s1
InChIKeyPKAMZJMHDZEZOW-OAHLLOKOSA-N
MW303.40 g/mol
LogP3.17
Rot. Bonds6

About 1-[2-[(3R)-3-(3-methylbutoxy)pyrrolidine-1-carbonyl]phenyl]ethanone

1-[2-[(3R)-3-(3-methylbutoxy)pyrrolidine-1-carbonyl]phenyl]ethanone (PubChem CID 96784337) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 1-[2-[(3R)-3-(3-methylbutoxy)pyrrolidine-1-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(3R)-3-(3-methylbutoxy)pyrrolidine-1-carbonyl]phenyl]ethanone
PubChem CID96784337
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name1-[2-[(3R)-3-(3-methylbutoxy)pyrrolidine-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1C(=O)N1CC[C@@H](OCCC(C)C)C1
InChIInChI=1S/C18H25NO3/c1-13(2)9-11-22-15-8-10-19(12-15)18(21)17-7-5-4-6-16(17)14(3)20/h4-7,13,15H,8-12H2,1-3H3/t15-/m1/s1
InChIKeyPKAMZJMHDZEZOW-OAHLLOKOSA-N
XLogP3.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzodioxol-4-yl-[(3S)-3-(3-methylbutoxy)pyrrolidin-1-yl]methanone
CID 95974654
(2-aminophenyl)-[3-(2-methylpropoxy)pyrrolidin-1-yl]methanone
CID 119946020
1-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]ethanone
CID 119483313
1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119353894
(2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one
CID 95974651
(2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one
CID 95974649
1-[2-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]ethanone
CID 91766002
2-[3-(3-methylbutoxy)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055980
2-(methylamino)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone
CID 119789471
2-(4-aminophenyl)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119789456
[4-(2-chloroethoxy)piperidin-1-yl]-(2-ethylphenyl)methanone
CID 82701909
(2S)-2-amino-1-[4-(3-methylbutoxy)piperidin-1-yl]-4-phenylbutan-1-one
CID 155955397

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-3-(3-methylbutoxy)pyrrolidine-1-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[2-[(3R)-3-(3-methylbutoxy)pyrrolidine-1-carbonyl]phenyl]ethanone (CID 96784337) is 1-[2-[(3R)-3-(3-methylbutoxy)pyrrolidine-1-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[(3R)-3-(3-methylbutoxy)pyrrolidine-1-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[(3R)-3-(3-methylbutoxy)pyrrolidine-1-carbonyl]phenyl]ethanone is CC(=O)c1ccccc1C(=O)N1CC[C@@H](OCCC(C)C)C1.
What is the InChIKey of 1-[2-[(3R)-3-(3-methylbutoxy)pyrrolidine-1-carbonyl]phenyl]ethanone?
The InChIKey is PKAMZJMHDZEZOW-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13(2)9-11-22-15-8-10-19(12-15)18(21)17-7-5-4-6-16(17)14(3)20/h4-7,13,15H,8-12H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-[2-[(3R)-3-(3-methylbutoxy)pyrrolidine-1-carbonyl]phenyl]ethanone?
1-[2-[(3R)-3-(3-methylbutoxy)pyrrolidine-1-carbonyl]phenyl]ethanone has a molecular weight of 303.40 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-3-(3-methylbutoxy)pyrrolidine-1-carbonyl]phenyl]ethanone is sourced from PubChem (CID 96784337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).