1-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid

C12H22N2O5 — CID 68640640

IUPAC1-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CC(C(=O)O)CN(CO)C1
InChIInChI=1S/C12H22N2O5/c1-12(2,3)19-11(18)13-9-4-8(10(16)17)5-14(6-9)7-15/h8-9,15H,4-7H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyFEUNKWFTMINUAE-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.24
Rot. Bonds3

About 1-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid

1-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid (PubChem CID 68640640) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid
PubChem CID68640640
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name1-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CC(C(=O)O)CN(CO)C1
InChIInChI=1S/C12H22N2O5/c1-12(2,3)19-11(18)13-9-4-8(10(16)17)5-14(6-9)7-15/h8-9,15H,4-7H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyFEUNKWFTMINUAE-UHFFFAOYSA-N
XLogP0.24
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-5-acetamidopiperidine-3-carboxylic acid
CID 44270778
4-Amino-1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic acid
CID 45043169
rac-1-tert-butyl 3-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate
CID 53677987
1-(2-(((Tert-butoxy)carbonyl)amino)ethyl)-2-oxopiperidine-3-carboxylic acid
CID 132312644
1-(2-{[(Tert-butoxy)carbonyl]amino}propanoyl)piperidine-3-carboxylic acid
CID 137704378
1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate
CID 59625480
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 66969581
(3S)-4-(3-fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 68511772
4-[(3S)-3-fluoro-2-hydroxy-6-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 68511774
4-(3-Fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 68511777
(3S)-4-(3,3-difluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 68512914
propan-2-yl (3S)-4-(3-fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68513008

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid?
The IUPAC name of 1-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid (CID 68640640) is 1-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid?
The canonical SMILES for 1-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)NC1CC(C(=O)O)CN(CO)C1.
What is the InChIKey of 1-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid?
The InChIKey is FEUNKWFTMINUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-12(2,3)19-11(18)13-9-4-8(10(16)17)5-14(6-9)7-15/h8-9,15H,4-7H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 1-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid?
1-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid is sourced from PubChem (CID 68640640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).