3-[6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-4-yl]propanoic acid

C18H27N3O4 — CID 175661809

IUPAC3-[6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-4-yl]propanoic acid
SMILESCc1cc(CCC(=O)O)nc(C2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C18H27N3O4/c1-12-10-14(7-8-15(22)23)20-16(19-12)13-6-5-9-21(11-13)17(24)25-18(2,3)4/h10,13H,5-9,11H2,1-4H3,(H,22,23)
InChIKeySDQIYZWWWUEFMQ-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.92
Rot. Bonds4

About 3-[6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-4-yl]propanoic acid

3-[6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-4-yl]propanoic acid (PubChem CID 175661809) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-4-yl]propanoic acid
PubChem CID175661809
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name3-[6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-4-yl]propanoic acid
SMILESCc1cc(CCC(=O)O)nc(C2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C18H27N3O4/c1-12-10-14(7-8-15(22)23)20-16(19-12)13-6-5-9-21(11-13)17(24)25-18(2,3)4/h10,13H,5-9,11H2,1-4H3,(H,22,23)
InChIKeySDQIYZWWWUEFMQ-UHFFFAOYSA-N
XLogP2.92
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[6-methyl-2-[(3S)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]pyrimidin-4-yl]propanoic acid
CID 95827284
3-[6-methyl-2-[(2R)-1-methylpyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
CID 95823594
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
3-[6-methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
CID 110258239
N,N-dimethyl-3-[6-methyl-2-[(3S)-1-[2-(methylamino)acetyl]piperidin-3-yl]pyrimidin-4-yl]propanamide
CID 124964765
N,N-dimethyl-3-[6-methyl-2-[1-[2-(methylamino)acetyl]piperidin-3-yl]pyrimidin-4-yl]propanamide
CID 110090169
3-[6-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrimidin-4-yl]propanamide
CID 95826565
3-[2-(1-cyclohexylpiperidin-2-yl)-6-methylpyrimidin-4-yl]propanoic acid
CID 110256791
3-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]propanoic acid
CID 110256786
tert-butyl 3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
CID 118472590

Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-4-yl]propanoic acid?
The IUPAC name of 3-[6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-4-yl]propanoic acid (CID 175661809) is 3-[6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-4-yl]propanoic acid?
The canonical SMILES for 3-[6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-4-yl]propanoic acid is Cc1cc(CCC(=O)O)nc(C2CCCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of 3-[6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-4-yl]propanoic acid?
The InChIKey is SDQIYZWWWUEFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-12-10-14(7-8-15(22)23)20-16(19-12)13-6-5-9-21(11-13)17(24)25-18(2,3)4/h10,13H,5-9,11H2,1-4H3,(H,22,23).
What are the key properties of 3-[6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-4-yl]propanoic acid?
3-[6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-4-yl]propanoic acid has a molecular weight of 349.43 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-4-yl]propanoic acid is sourced from PubChem (CID 175661809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).