(3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

C12H21NO5 — CID 45358665

IUPAC(3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CO)C1C(=O)O
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(17)13-6-4-5-8(7-14)9(13)10(15)16/h8-9,14H,4-7H2,1-3H3,(H,15,16)/t8-,9?/m1/s1
InChIKeyYABXYCQJLDPGFF-VEDVMXKPSA-N
MW259.30 g/mol
LogP1.08
Rot. Bonds2

About (3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

(3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (PubChem CID 45358665) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
PubChem CID45358665
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name(3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CO)C1C(=O)O
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(17)13-6-4-5-8(7-14)9(13)10(15)16/h8-9,14H,4-7H2,1-3H3,(H,15,16)/t8-,9?/m1/s1
InChIKeyYABXYCQJLDPGFF-VEDVMXKPSA-N
XLogP1.08
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 57368640
3-(2,2-dimethylpropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 77132791
(2S,3S)-3-(cyclohexylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 129411995
(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 163339159
(2S,3R)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86326501
(2S,3S)-3-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 129412029
(2S,3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54475314
ditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15342156
(2R,3R)-3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 168908245
(2R,3S)-3-(2-cyclopropylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 129463329
tert-butyl 2-(hydroxymethyl)-3-(2-methylpropyl)piperidine-1-carboxylate
CID 163245918
3-[(2S,3S)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 11845237

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The IUPAC name of (3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (CID 45358665) is (3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The canonical SMILES for (3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H](CO)C1C(=O)O.
What is the InChIKey of (3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The InChIKey is YABXYCQJLDPGFF-VEDVMXKPSA-N. The full InChI is InChI=1S/C12H21NO5/c1-12(2,3)18-11(17)13-6-4-5-8(7-14)9(13)10(15)16/h8-9,14H,4-7H2,1-3H3,(H,15,16)/t8-,9?/m1/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
(3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 45358665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).