1-[(3R)-4-(2-methoxyphenyl)-3-methylbutanoyl]piperidine-4-carboxylic acid

C18H25NO4 — CID 129414877

IUPAC1-[(3R)-4-(2-methoxyphenyl)-3-methylbutanoyl]piperidine-4-carboxylic acid
SMILESCOc1ccccc1C[C@@H](C)CC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C18H25NO4/c1-13(11-15-5-3-4-6-16(15)23-2)12-17(20)19-9-7-14(8-10-19)18(21)22/h3-6,13-14H,7-12H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyULROPTVMRAJTJF-CYBMUJFWSA-N
MW319.40 g/mol
LogP2.59
Rot. Bonds6

About 1-[(3R)-4-(2-methoxyphenyl)-3-methylbutanoyl]piperidine-4-carboxylic acid

1-[(3R)-4-(2-methoxyphenyl)-3-methylbutanoyl]piperidine-4-carboxylic acid (PubChem CID 129414877) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-[(3R)-4-(2-methoxyphenyl)-3-methylbutanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-4-(2-methoxyphenyl)-3-methylbutanoyl]piperidine-4-carboxylic acid
PubChem CID129414877
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-[(3R)-4-(2-methoxyphenyl)-3-methylbutanoyl]piperidine-4-carboxylic acid
SMILESCOc1ccccc1C[C@@H](C)CC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C18H25NO4/c1-13(11-15-5-3-4-6-16(15)23-2)12-17(20)19-9-7-14(8-10-19)18(21)22/h3-6,13-14H,7-12H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyULROPTVMRAJTJF-CYBMUJFWSA-N
XLogP2.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(3R)-3-aminopyrrolidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one
CID 124686287
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one
CID 119621899
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one
CID 119661795
(3R)-4-(2-methoxyphenyl)-1-[(3R)-3-methoxypiperidin-1-yl]-3-methylbutan-1-one
CID 95615452
(3S)-4-(2-methoxyphenyl)-3-methyl-1-[(3S)-3-(methylamino)piperidin-1-yl]butan-1-one
CID 124574688
1-[[1-(2-methoxyphenyl)-3-methylbutan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122004989
4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119648867
3-amino-1-[4-[(2-methoxyphenyl)methoxy]piperidin-1-yl]butan-1-one
CID 120873928
1-[3-(2-fluorophenyl)butanoyl]piperidine-4-carboxylic acid
CID 119166742
1-[(3S)-3-(2-fluorophenyl)butanoyl]piperidine-4-carboxylic acid
CID 124688108
1-[2-[2-(difluoromethoxy)phenyl]acetyl]piperidine-4-carboxylic acid
CID 119166793
1-N-[1-(2-methoxyphenyl)propan-2-yl]piperidine-1,4-dicarboxamide
CID 56798078

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-(2-methoxyphenyl)-3-methylbutanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3R)-4-(2-methoxyphenyl)-3-methylbutanoyl]piperidine-4-carboxylic acid (CID 129414877) is 1-[(3R)-4-(2-methoxyphenyl)-3-methylbutanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3R)-4-(2-methoxyphenyl)-3-methylbutanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3R)-4-(2-methoxyphenyl)-3-methylbutanoyl]piperidine-4-carboxylic acid is COc1ccccc1C[C@@H](C)CC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(3R)-4-(2-methoxyphenyl)-3-methylbutanoyl]piperidine-4-carboxylic acid?
The InChIKey is ULROPTVMRAJTJF-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13(11-15-5-3-4-6-16(15)23-2)12-17(20)19-9-7-14(8-10-19)18(21)22/h3-6,13-14H,7-12H2,1-2H3,(H,21,22)/t13-/m1/s1.
What are the key properties of 1-[(3R)-4-(2-methoxyphenyl)-3-methylbutanoyl]piperidine-4-carboxylic acid?
1-[(3R)-4-(2-methoxyphenyl)-3-methylbutanoyl]piperidine-4-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-(2-methoxyphenyl)-3-methylbutanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 129414877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).