(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid

C19H33N3O3 — CID 163304917

IUPAC(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCCCCc1ncc(CN2CC[C@H](O)[C@](CCC(C)C)(C(=O)O)C2)[nH]1
InChIInChI=1S/C19H33N3O3/c1-4-5-6-17-20-11-15(21-17)12-22-10-8-16(23)19(13-22,18(24)25)9-7-14(2)3/h11,14,16,23H,4-10,12-13H2,1-3H3,(H,20,21)(H,24,25)/t16-,19+/m0/s1
InChIKeyYCIHIKPDOLSOHD-QFBILLFUSA-N
MW351.49 g/mol
LogP2.83
Rot. Bonds9

About (3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid

(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid (PubChem CID 163304917) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is (3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
PubChem CID163304917
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Name(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCCCCc1ncc(CN2CC[C@H](O)[C@](CCC(C)C)(C(=O)O)C2)[nH]1
InChIInChI=1S/C19H33N3O3/c1-4-5-6-17-20-11-15(21-17)12-22-10-8-16(23)19(13-22,18(24)25)9-7-14(2)3/h11,14,16,23H,4-10,12-13H2,1-3H3,(H,20,21)(H,24,25)/t16-,19+/m0/s1
InChIKeyYCIHIKPDOLSOHD-QFBILLFUSA-N
XLogP2.83
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid (CID 163304917) is (3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid is CCCCc1ncc(CN2CC[C@H](O)[C@](CCC(C)C)(C(=O)O)C2)[nH]1.
What is the InChIKey of (3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The InChIKey is YCIHIKPDOLSOHD-QFBILLFUSA-N. The full InChI is InChI=1S/C19H33N3O3/c1-4-5-6-17-20-11-15(21-17)12-22-10-8-16(23)19(13-22,18(24)25)9-7-14(2)3/h11,14,16,23H,4-10,12-13H2,1-3H3,(H,20,21)(H,24,25)/t16-,19+/m0/s1.
What are the key properties of (3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid has a molecular weight of 351.49 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 163304917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).