1-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoyl]piperidine-3-carboxylic acid

C17H23N3O5 — CID 122091288

IUPAC1-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(NC(=O)N2CCCC(C(=O)O)C2)c(N(C)C)c1
InChIInChI=1S/C17H23N3O5/c1-19(2)14-9-11(16(23)25-3)6-7-13(14)18-17(24)20-8-4-5-12(10-20)15(21)22/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,18,24)(H,21,22)
InChIKeyBXFPQWNBFGMTAE-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.87
Rot. Bonds4

About 1-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoyl]piperidine-3-carboxylic acid

1-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122091288) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122091288
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name1-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(NC(=O)N2CCCC(C(=O)O)C2)c(N(C)C)c1
InChIInChI=1S/C17H23N3O5/c1-19(2)14-9-11(16(23)25-3)6-7-13(14)18-17(24)20-8-4-5-12(10-20)15(21)22/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,18,24)(H,21,22)
InChIKeyBXFPQWNBFGMTAE-UHFFFAOYSA-N
XLogP1.87
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074107
methyl 4-[[(3R)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]-3-methylbenzoate
CID 97284330
1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122087120
1-[(4-bromo-3-methoxycarbonyl-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122091493
1-[(2-fluoro-4-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102337
methyl 3-(dimethylamino)-4-[[(2S)-2-(4-fluorophenyl)morpholine-4-carbonyl]amino]benzoate
CID 100618515
(3R)-1-[(2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120687
(3S)-1-[(5-chloro-2-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121106
1-[(2-methoxy-4-phenoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122087463
(3R)-1-[(2,4-dichlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120293
1-[(2-bromo-4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318584
(3S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82698088

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoyl]piperidine-3-carboxylic acid (CID 122091288) is 1-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoyl]piperidine-3-carboxylic acid is COC(=O)c1ccc(NC(=O)N2CCCC(C(=O)O)C2)c(N(C)C)c1.
What is the InChIKey of 1-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is BXFPQWNBFGMTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-19(2)14-9-11(16(23)25-3)6-7-13(14)18-17(24)20-8-4-5-12(10-20)15(21)22/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,18,24)(H,21,22).
What are the key properties of 1-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoyl]piperidine-3-carboxylic acid?
1-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122091288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).