(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-{3-[3-Allyl-3-(hydroxymethyl)-1-piperidinyl]-3-oxopropyl}-4,6-dimethyl-2-pyrimidinol
CID 72858926
3-Allyl-1-[(6-tert-butyl-2-oxo-2,3-dihydro-4-pyrimidinyl)carbonyl]-3-piperidinecarboxylic acid
CID 72893095
1-[(6-Tert-butyl-2-oxo-2,3-dihydropyrimidin-4-yl)carbonyl]-4-ethylpiperidine-4-carboxylic acid
CID 86285734
5-[3-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 97118201
5-[3-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 97118202
(3R)-1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97133959
1-[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]-3-ethylpiperidine-3-carboxylic acid
CID 118763088
(3S)-1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-3-ethylpiperidine-3-carboxylic acid
CID 125155398
(3R)-1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-3-ethylpiperidine-3-carboxylic acid
CID 125155687

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).