(3S,5R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

C18H25N3O5 — CID 56908851

IUPAC(3S,5R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
SMILESCCc1noc(C)c1C(=O)N1C[C@@H](C(=O)O)C[C@@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C18H25N3O5/c1-3-14-15(11(2)26-19-14)17(23)21-9-12(8-13(10-21)18(24)25)16(22)20-6-4-5-7-20/h12-13H,3-10H2,1-2H3,(H,24,25)/t12-,13+/m1/s1
InChIKeyPTRMSSDNANHNRB-OLZOCXBDSA-N
MW363.41 g/mol
LogP1.33
Rot. Bonds4

About (3S,5R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

(3S,5R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid (PubChem CID 56908851) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is (3S,5R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
PubChem CID56908851
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name(3S,5R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
SMILESCCc1noc(C)c1C(=O)N1C[C@@H](C(=O)O)C[C@@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C18H25N3O5/c1-3-14-15(11(2)26-19-14)17(23)21-9-12(8-13(10-21)18(24)25)16(22)20-6-4-5-7-20/h12-13H,3-10H2,1-2H3,(H,24,25)/t12-,13+/m1/s1
InChIKeyPTRMSSDNANHNRB-OLZOCXBDSA-N
XLogP1.33
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid (CID 56908851) is (3S,5R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid is CCc1noc(C)c1C(=O)N1C[C@@H](C(=O)O)C[C@@H](C(=O)N2CCCC2)C1.
What is the InChIKey of (3S,5R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is PTRMSSDNANHNRB-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-3-14-15(11(2)26-19-14)17(23)21-9-12(8-13(10-21)18(24)25)16(22)20-6-4-5-7-20/h12-13H,3-10H2,1-2H3,(H,24,25)/t12-,13+/m1/s1.
What are the key properties of (3S,5R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
(3S,5R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56908851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).