1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-4-methyl-1H-pyrrol-2-yl]-4-(4-methoxyphenyl)butan-1-one

C21H30N2O3 — CID 69330805

IUPAC1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-4-methyl-1H-pyrrol-2-yl]-4-(4-methoxyphenyl)butan-1-one
SMILESCOc1ccc(CCCC(=O)c2cc(C)c(CC[C@@](C)(N)CO)[nH]2)cc1
InChIInChI=1S/C21H30N2O3/c1-15-13-19(23-18(15)11-12-21(2,22)14-24)20(25)6-4-5-16-7-9-17(26-3)10-8-16/h7-10,13,23-24H,4-6,11-12,14,22H2,1-3H3/t21-/m1/s1
InChIKeyMIKKEJFWTPOCHH-OAQYLSRUSA-N
MW358.48 g/mol
LogP3.18
Rot. Bonds10

About 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-4-methyl-1H-pyrrol-2-yl]-4-(4-methoxyphenyl)butan-1-one

1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-4-methyl-1H-pyrrol-2-yl]-4-(4-methoxyphenyl)butan-1-one (PubChem CID 69330805) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-4-methyl-1H-pyrrol-2-yl]-4-(4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-4-methyl-1H-pyrrol-2-yl]-4-(4-methoxyphenyl)butan-1-one
PubChem CID69330805
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-4-methyl-1H-pyrrol-2-yl]-4-(4-methoxyphenyl)butan-1-one
SMILESCOc1ccc(CCCC(=O)c2cc(C)c(CC[C@@](C)(N)CO)[nH]2)cc1
InChIInChI=1S/C21H30N2O3/c1-15-13-19(23-18(15)11-12-21(2,22)14-24)20(25)6-4-5-16-7-9-17(26-3)10-8-16/h7-10,13,23-24H,4-6,11-12,14,22H2,1-3H3/t21-/m1/s1
InChIKeyMIKKEJFWTPOCHH-OAQYLSRUSA-N
XLogP3.18
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(4-methoxyphenyl)butan-1-one
CID 11152514
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one
CID 22279678
(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutan-1-ol
CID 59655604
ethyl 3-amino-5-(4-methoxyphenyl)-3-methylpentanoate
CID 79848371
2-amino-2-(hydroxymethyl)-5-(4-methoxyphenyl)pentanoic acid
CID 58820292
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-methylthiophen-2-yl]-4-(3,4-dimethylphenyl)butan-1-one
CID 11291765
2-amino-3-(4-methoxyphenyl)-2-methylpropan-1-ol
CID 22961263
3-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)propan-1-one
CID 10802865
5-(4-methoxyphenyl)pentanamide
CID 134389506
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one
CID 22279850
(2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid
CID 93380969
3-(4-methoxyphenyl)-1-(5-methylthiophen-3-yl)propan-1-one
CID 114975974

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-4-methyl-1H-pyrrol-2-yl]-4-(4-methoxyphenyl)butan-1-one?
The IUPAC name of 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-4-methyl-1H-pyrrol-2-yl]-4-(4-methoxyphenyl)butan-1-one (CID 69330805) is 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-4-methyl-1H-pyrrol-2-yl]-4-(4-methoxyphenyl)butan-1-one.
What is the SMILES notation for 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-4-methyl-1H-pyrrol-2-yl]-4-(4-methoxyphenyl)butan-1-one?
The canonical SMILES for 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-4-methyl-1H-pyrrol-2-yl]-4-(4-methoxyphenyl)butan-1-one is COc1ccc(CCCC(=O)c2cc(C)c(CC[C@@](C)(N)CO)[nH]2)cc1.
What is the InChIKey of 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-4-methyl-1H-pyrrol-2-yl]-4-(4-methoxyphenyl)butan-1-one?
The InChIKey is MIKKEJFWTPOCHH-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-15-13-19(23-18(15)11-12-21(2,22)14-24)20(25)6-4-5-16-7-9-17(26-3)10-8-16/h7-10,13,23-24H,4-6,11-12,14,22H2,1-3H3/t21-/m1/s1.
What are the key properties of 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-4-methyl-1H-pyrrol-2-yl]-4-(4-methoxyphenyl)butan-1-one?
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-4-methyl-1H-pyrrol-2-yl]-4-(4-methoxyphenyl)butan-1-one has a molecular weight of 358.48 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-4-methyl-1H-pyrrol-2-yl]-4-(4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 69330805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).