(2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid

C19H28N2O3 — CID 122116337

IUPAC(2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid
SMILESCCCN(CC)c1ccc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1
InChIInChI=1S/C19H28N2O3/c1-4-12-20(5-2)16-10-8-15(9-11-16)18(22)21-13-6-7-17(14(21)3)19(23)24/h8-11,14,17H,4-7,12-13H2,1-3H3,(H,23,24)/t14-,17-/m0/s1
InChIKeyYVAVSDHVFLVRQM-YOEHRIQHSA-N
MW332.44 g/mol
LogP3.25
Rot. Bonds6

About (2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122116337) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122116337
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid
SMILESCCCN(CC)c1ccc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1
InChIInChI=1S/C19H28N2O3/c1-4-12-20(5-2)16-10-8-15(9-11-16)18(22)21-13-6-7-17(14(21)3)19(23)24/h8-11,14,17H,4-7,12-13H2,1-3H3,(H,23,24)/t14-,17-/m0/s1
InChIKeyYVAVSDHVFLVRQM-YOEHRIQHSA-N
XLogP3.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[4-[butyl(ethyl)amino]benzoyl]pyrrolidine-2-carboxylic acid
CID 119372126
1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 43355562
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[butyl(ethyl)amino]phenyl]methanone;dihydrochloride
CID 119631656
(2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115591
[4-[ethyl(propyl)amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride
CID 119487943
(2S)-1-[4-[methyl(propyl)amino]benzoyl]pyrrolidine-2-carboxylic acid
CID 119366172
[4-(diethylamino)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 15950727
[(3R)-3-aminopyrrolidin-1-yl]-[4-[ethyl(propyl)amino]phenyl]methanone;dihydrochloride
CID 119409534
(2R,3R)-1-(4-benzamidobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115249
(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435
(2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116009
(2R,3R)-2-methyl-1-[4-(3,3,3-trifluoropropyl)benzoyl]piperidine-3-carboxylic acid
CID 122116558

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid (CID 122116337) is (2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid is CCCN(CC)c1ccc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1.
What is the InChIKey of (2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is YVAVSDHVFLVRQM-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-4-12-20(5-2)16-10-8-15(9-11-16)18(22)21-13-6-7-17(14(21)3)19(23)24/h8-11,14,17H,4-7,12-13H2,1-3H3,(H,23,24)/t14-,17-/m0/s1.
What are the key properties of (2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 332.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).