(3S)-1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid

C18H25N3O4 — CID 97133958

IUPAC(3S)-1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@@]1(C(=O)O)CCCN(C(=O)c2cc(C(C)(C)C)[nH]c(=O)n2)C1
InChIInChI=1S/C18H25N3O4/c1-5-7-18(15(23)24)8-6-9-21(11-18)14(22)12-10-13(17(2,3)4)20-16(25)19-12/h5,10H,1,6-9,11H2,2-4H3,(H,23,24)(H,19,20,25)/t18-/m1/s1
InChIKeyBOXXXZZVKMKYTC-GOSISDBHSA-N
MW347.42 g/mol
LogP1.95
Rot. Bonds4

About (3S)-1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid

(3S)-1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 97133958) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3S)-1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID97133958
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(3S)-1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@@]1(C(=O)O)CCCN(C(=O)c2cc(C(C)(C)C)[nH]c(=O)n2)C1
InChIInChI=1S/C18H25N3O4/c1-5-7-18(15(23)24)8-6-9-21(11-18)14(22)12-10-13(17(2,3)4)20-16(25)19-12/h5,10H,1,6-9,11H2,2-4H3,(H,23,24)(H,19,20,25)/t18-/m1/s1
InChIKeyBOXXXZZVKMKYTC-GOSISDBHSA-N
XLogP1.95
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid (CID 97133958) is (3S)-1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid is C=CC[C@@]1(C(=O)O)CCCN(C(=O)c2cc(C(C)(C)C)[nH]c(=O)n2)C1.
What is the InChIKey of (3S)-1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is BOXXXZZVKMKYTC-GOSISDBHSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-5-7-18(15(23)24)8-6-9-21(11-18)14(22)12-10-13(17(2,3)4)20-16(25)19-12/h5,10H,1,6-9,11H2,2-4H3,(H,23,24)(H,19,20,25)/t18-/m1/s1.
What are the key properties of (3S)-1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
(3S)-1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 97133958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).