(2R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid

C14H23N3O3 — CID 50961106

IUPAC(2R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid
SMILESCCCCc1ncc(CN2CC[C@H](O)C[C@@H]2C(=O)O)[nH]1
InChIInChI=1S/C14H23N3O3/c1-2-3-4-13-15-8-10(16-13)9-17-6-5-11(18)7-12(17)14(19)20/h8,11-12,18H,2-7,9H2,1H3,(H,15,16)(H,19,20)/t11-,12+/m0/s1
InChIKeyPHGUNWHQHGRGNG-NWDGAFQWSA-N
MW281.36 g/mol
LogP1.16
Rot. Bonds6

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

(2R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid (PubChem CID 50961106) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is (2R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid
PubChem CID50961106
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name(2R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid
SMILESCCCCc1ncc(CN2CC[C@H](O)C[C@@H]2C(=O)O)[nH]1
InChIInChI=1S/C14H23N3O3/c1-2-3-4-13-15-8-10(16-13)9-17-6-5-11(18)7-12(17)14(19)20/h8,11-12,18H,2-7,9H2,1H3,(H,15,16)(H,19,20)/t11-,12+/m0/s1
InChIKeyPHGUNWHQHGRGNG-NWDGAFQWSA-N
XLogP1.16
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid (CID 50961106) is (2R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid is CCCCc1ncc(CN2CC[C@H](O)C[C@@H]2C(=O)O)[nH]1.
What is the InChIKey of (2R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid?
The InChIKey is PHGUNWHQHGRGNG-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-2-3-4-13-15-8-10(16-13)9-17-6-5-11(18)7-12(17)14(19)20/h8,11-12,18H,2-7,9H2,1H3,(H,15,16)(H,19,20)/t11-,12+/m0/s1.
What are the key properties of (2R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid?
(2R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid is sourced from PubChem (CID 50961106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).