3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid

C19H29N3O3 — CID 72845367

IUPAC3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid
SMILESCN(C)c1cccc(C(=O)N2CC[C@H](N(C)C)[C@H](CCC(=O)O)C2)c1
InChIInChI=1S/C19H29N3O3/c1-20(2)16-7-5-6-14(12-16)19(25)22-11-10-17(21(3)4)15(13-22)8-9-18(23)24/h5-7,12,15,17H,8-11,13H2,1-4H3,(H,23,24)/t15-,17+/m1/s1
InChIKeyQDHSBIPBSVFSHA-WBVHZDCISA-N
MW347.46 g/mol
LogP2.01
Rot. Bonds6

About 3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid

3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid (PubChem CID 72845367) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid
PubChem CID72845367
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid
SMILESCN(C)c1cccc(C(=O)N2CC[C@H](N(C)C)[C@H](CCC(=O)O)C2)c1
InChIInChI=1S/C19H29N3O3/c1-20(2)16-7-5-6-14(12-16)19(25)22-11-10-17(21(3)4)15(13-22)8-9-18(23)24/h5-7,12,15,17H,8-11,13H2,1-4H3,(H,23,24)/t15-,17+/m1/s1
InChIKeyQDHSBIPBSVFSHA-WBVHZDCISA-N
XLogP2.01
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid with MolForge

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Related Compounds

3-[(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 133111817
(3-bromopyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone
CID 80677600
3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 72895478
3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
CID 133122833
methyl 1-[3-(dimethylamino)benzoyl]pyrrolidine-3-carboxylate
CID 47340246
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 121022719
[3-(dimethylamino)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584571
[4-(aminomethyl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 53489592
3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid
CID 72838999
[3-(dimethylamino)phenyl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 94014765
[3-(2-aminoethyl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 63767839
(3-bromopiperidin-1-yl)-[3-(dimethylamino)phenyl]methanone
CID 80660078

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid (CID 72845367) is 3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid is CN(C)c1cccc(C(=O)N2CC[C@H](N(C)C)[C@H](CCC(=O)O)C2)c1.
What is the InChIKey of 3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid?
The InChIKey is QDHSBIPBSVFSHA-WBVHZDCISA-N. The full InChI is InChI=1S/C19H29N3O3/c1-20(2)16-7-5-6-14(12-16)19(25)22-11-10-17(21(3)4)15(13-22)8-9-18(23)24/h5-7,12,15,17H,8-11,13H2,1-4H3,(H,23,24)/t15-,17+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid?
3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid has a molecular weight of 347.46 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72845367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).