(3S)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid

C16H21N3O4 — CID 97125736

IUPAC(3S)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@@]1(C(=O)O)CCCN(C(=O)Cc2cnc(C)[nH]c2=O)C1
InChIInChI=1S/C16H21N3O4/c1-3-5-16(15(22)23)6-4-7-19(10-16)13(20)8-12-9-17-11(2)18-14(12)21/h3,9H,1,4-8,10H2,2H3,(H,22,23)(H,17,18,21)/t16-/m1/s1
InChIKeyUJUXDVLDJOKVOM-MRXNPFEDSA-N
MW319.36 g/mol
LogP0.89
Rot. Bonds5

About (3S)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid

(3S)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 97125736) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (3S)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID97125736
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(3S)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@@]1(C(=O)O)CCCN(C(=O)Cc2cnc(C)[nH]c2=O)C1
InChIInChI=1S/C16H21N3O4/c1-3-5-16(15(22)23)6-4-7-19(10-16)13(20)8-12-9-17-11(2)18-14(12)21/h3,9H,1,4-8,10H2,2H3,(H,22,23)(H,17,18,21)/t16-/m1/s1
InChIKeyUJUXDVLDJOKVOM-MRXNPFEDSA-N
XLogP0.89
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.89
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-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid (CID 97125736) is (3S)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid is C=CC[C@@]1(C(=O)O)CCCN(C(=O)Cc2cnc(C)[nH]c2=O)C1.
What is the InChIKey of (3S)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is UJUXDVLDJOKVOM-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-3-5-16(15(22)23)6-4-7-19(10-16)13(20)8-12-9-17-11(2)18-14(12)21/h3,9H,1,4-8,10H2,2H3,(H,22,23)(H,17,18,21)/t16-/m1/s1.
What are the key properties of (3S)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
(3S)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 97125736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).