(3S)-1-[4-[4-[4-(carboxyamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylic acid

C23H23N3O5 — CID 144533392

IUPAC(3S)-1-[4-[4-[4-(carboxyamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(N4CCC[C@H](C(=O)O)C4)cc3)cc2)c1NC(=O)O
InChIInChI=1S/C23H23N3O5/c1-14-20(24-23(29)30)21(31-25-14)17-6-4-15(5-7-17)16-8-10-19(11-9-16)26-12-2-3-18(13-26)22(27)28/h4-11,18,24H,2-3,12-13H2,1H3,(H,27,28)(H,29,30)/t18-/m0/s1
InChIKeyPRKXDGQXOQGDAB-SFHVURJKSA-N
MW421.45 g/mol
LogP4.71
Rot. Bonds5

About (3S)-1-[4-[4-[4-(carboxyamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylic acid

(3S)-1-[4-[4-[4-(carboxyamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylic acid (PubChem CID 144533392) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is (3S)-1-[4-[4-[4-(carboxyamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-[4-[4-(carboxyamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylic acid
PubChem CID144533392
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name(3S)-1-[4-[4-[4-(carboxyamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(N4CCC[C@H](C(=O)O)C4)cc3)cc2)c1NC(=O)O
InChIInChI=1S/C23H23N3O5/c1-14-20(24-23(29)30)21(31-25-14)17-6-4-15(5-7-17)16-8-10-19(11-9-16)26-12-2-3-18(13-26)22(27)28/h4-11,18,24H,2-3,12-13H2,1H3,(H,27,28)(H,29,30)/t18-/m0/s1
InChIKeyPRKXDGQXOQGDAB-SFHVURJKSA-N
XLogP4.71
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[4-[4-(carboxyamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-[4-[4-(carboxyamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylic acid (CID 144533392) is (3S)-1-[4-[4-[4-(carboxyamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-[4-[4-(carboxyamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-[4-[4-(carboxyamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(N4CCC[C@H](C(=O)O)C4)cc3)cc2)c1NC(=O)O.
What is the InChIKey of (3S)-1-[4-[4-[4-(carboxyamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylic acid?
The InChIKey is PRKXDGQXOQGDAB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-14-20(24-23(29)30)21(31-25-14)17-6-4-15(5-7-17)16-8-10-19(11-9-16)26-12-2-3-18(13-26)22(27)28/h4-11,18,24H,2-3,12-13H2,1H3,(H,27,28)(H,29,30)/t18-/m0/s1.
What are the key properties of (3S)-1-[4-[4-[4-(carboxyamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylic acid?
(3S)-1-[4-[4-[4-(carboxyamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylic acid has a molecular weight of 421.45 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[4-[4-(carboxyamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 144533392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).