(2S)-1-[methyl-(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid

C17H24N2O6 — CID 70212018

IUPAC(2S)-1-[methyl-(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
SMILESCOc1cc(N(C)C(=O)N2CCCC[C@H]2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C17H24N2O6/c1-18(17(22)19-8-6-5-7-12(19)16(20)21)11-9-13(23-2)15(25-4)14(10-11)24-3/h9-10,12H,5-8H2,1-4H3,(H,20,21)/t12-/m0/s1
InChIKeyAQQJYXUZXASODM-LBPRGKRZSA-N
MW352.39 g/mol
LogP2.21
Rot. Bonds5

About (2S)-1-[methyl-(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid

(2S)-1-[methyl-(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid (PubChem CID 70212018) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is (2S)-1-[methyl-(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[methyl-(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
PubChem CID70212018
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name(2S)-1-[methyl-(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
SMILESCOc1cc(N(C)C(=O)N2CCCC[C@H]2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C17H24N2O6/c1-18(17(22)19-8-6-5-7-12(19)16(20)21)11-9-13(23-2)15(25-4)14(10-11)24-3/h9-10,12H,5-8H2,1-4H3,(H,20,21)/t12-/m0/s1
InChIKeyAQQJYXUZXASODM-LBPRGKRZSA-N
XLogP2.21
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-methoxyphenyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 62001735
1-[methyl(phenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186495
1-[(3-hydroxyphenyl)-methylcarbamoyl]piperidine-2-carboxylic acid
CID 107737239
(2S)-1-(3-methoxythiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 81126515
1-[methyl-(2-methylphenyl)carbamoyl]azepane-2-carboxylic acid
CID 64562150
(2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxylic acid
CID 22878862
(2S)-1-[(2S)-2-acetylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)propan-1-one
CID 170673567
1-[methyl(3-methylbutan-2-yl)carbamoyl]azepane-2-carboxylic acid
CID 64561748
1-(3-methoxythiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 81117693
(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidine-2-carboxylic acid
CID 79034351
1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24699096
1-(4-methoxy-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 119175727

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[methyl-(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[methyl-(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid (CID 70212018) is (2S)-1-[methyl-(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[methyl-(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[methyl-(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid is COc1cc(N(C)C(=O)N2CCCC[C@H]2C(=O)O)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[methyl-(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid?
The InChIKey is AQQJYXUZXASODM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-18(17(22)19-8-6-5-7-12(19)16(20)21)11-9-13(23-2)15(25-4)14(10-11)24-3/h9-10,12H,5-8H2,1-4H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-1-[methyl-(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid?
(2S)-1-[methyl-(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid has a molecular weight of 352.39 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[methyl-(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 70212018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).