4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C12H21NO5 — CID 70397122

IUPAC4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC1CN(C(=O)OC(C)(C)C)CC(C(=O)O)C1O
InChIInChI=1S/C12H21NO5/c1-7-5-13(11(17)18-12(2,3)4)6-8(9(7)14)10(15)16/h7-9,14H,5-6H2,1-4H3,(H,15,16)
InChIKeyOWKVBKQHOWPDTA-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.93
Rot. Bonds1

About 4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 70397122) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID70397122
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC1CN(C(=O)OC(C)(C)C)CC(C(=O)O)C1O
InChIInChI=1S/C12H21NO5/c1-7-5-13(11(17)18-12(2,3)4)6-8(9(7)14)10(15)16/h7-9,14H,5-6H2,1-4H3,(H,15,16)
InChIKeyOWKVBKQHOWPDTA-UHFFFAOYSA-N
XLogP0.93
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 58557112
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylpyrrolidine-3-carboxylic acid
CID 166872084
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 170404412
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 83681070
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
(3R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 143112271
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid
CID 154575280
5-acetyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylic acid
CID 166553880

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 70397122) is 4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CC1CN(C(=O)OC(C)(C)C)CC(C(=O)O)C1O.
What is the InChIKey of 4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is OWKVBKQHOWPDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-7-5-13(11(17)18-12(2,3)4)6-8(9(7)14)10(15)16/h7-9,14H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70397122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).