1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid

C16H23N3O4 — CID 103719533

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2ncccn2)(C(=O)O)C1
InChIInChI=1S/C16H23N3O4/c1-15(2,3)23-14(22)19-9-4-6-16(11-19,13(20)21)10-12-17-7-5-8-18-12/h5,7-8H,4,6,9-11H2,1-3H3,(H,20,21)
InChIKeyDSWHGGYHGFMHPF-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.12
Rot. Bonds3

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid (PubChem CID 103719533) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid
PubChem CID103719533
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2ncccn2)(C(=O)O)C1
InChIInChI=1S/C16H23N3O4/c1-15(2,3)23-14(22)19-9-4-6-16(11-19,13(20)21)10-12-17-7-5-8-18-12/h5,7-8H,4,6,9-11H2,1-3H3,(H,20,21)
InChIKeyDSWHGGYHGFMHPF-UHFFFAOYSA-N
XLogP2.12
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719560
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 124942719
3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 121003905
(3R)-3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 124673216
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2,2,2-trifluoroethyl)piperidine-3-carboxylic acid
CID 79422861
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719549
(3S)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(1S)-1-phenylethanamine
CID 118704803
tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate
CID 20592687
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 86314284
(3S)-3-(cyclopropylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 97159085
3-(3-chloro-2-methylprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 106439385
3-(cyclobutylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 79422859

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid (CID 103719533) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCCC(Cc2ncccn2)(C(=O)O)C1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid?
The InChIKey is DSWHGGYHGFMHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-15(2,3)23-14(22)19-9-4-6-16(11-19,13(20)21)10-12-17-7-5-8-18-12/h5,7-8H,4,6,9-11H2,1-3H3,(H,20,21).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 103719533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).