(3S)-1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-3-ethylpiperidine-3-carboxylic acid

C17H25N3O4 — CID 125155398

IUPAC(3S)-1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCCN(C(=O)CCn2c(C)cc(C)nc2=O)C1
InChIInChI=1S/C17H25N3O4/c1-4-17(15(22)23)7-5-8-19(11-17)14(21)6-9-20-13(3)10-12(2)18-16(20)24/h10H,4-9,11H2,1-3H3,(H,22,23)/t17-/m0/s1
InChIKeyCRIRPTUULGYRGJ-KRWDZBQOSA-N
MW335.40 g/mol
LogP1.35
Rot. Bonds5

About (3S)-1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-3-ethylpiperidine-3-carboxylic acid

(3S)-1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-3-ethylpiperidine-3-carboxylic acid (PubChem CID 125155398) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3S)-1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-3-ethylpiperidine-3-carboxylic acid
PubChem CID125155398
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(3S)-1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCCN(C(=O)CCn2c(C)cc(C)nc2=O)C1
InChIInChI=1S/C17H25N3O4/c1-4-17(15(22)23)7-5-8-19(11-17)14(21)6-9-20-13(3)10-12(2)18-16(20)24/h10H,4-9,11H2,1-3H3,(H,22,23)/t17-/m0/s1
InChIKeyCRIRPTUULGYRGJ-KRWDZBQOSA-N
XLogP1.35
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-3-ethylpiperidine-3-carboxylic acid (CID 125155398) is (3S)-1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-3-ethylpiperidine-3-carboxylic acid is CC[C@]1(C(=O)O)CCCN(C(=O)CCn2c(C)cc(C)nc2=O)C1.
What is the InChIKey of (3S)-1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is CRIRPTUULGYRGJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-4-17(15(22)23)7-5-8-19(11-17)14(21)6-9-20-13(3)10-12(2)18-16(20)24/h10H,4-9,11H2,1-3H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (3S)-1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-3-ethylpiperidine-3-carboxylic acid?
(3S)-1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 125155398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).