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

C16H29NO4 — CID 63132149

IUPAC3-(2-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCCC(C)CC1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29NO4/c1-6-12(2)10-16(13(18)19)8-7-9-17(11-16)14(20)21-15(3,4)5/h12H,6-11H2,1-5H3,(H,18,19)
InChIKeyTULJKEBMIUCZBP-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.52
Rot. Bonds4

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

3-(2-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 63132149) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-(2-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID63132149
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name3-(2-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCCC(C)CC1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29NO4/c1-6-12(2)10-16(13(18)19)8-7-9-17(11-16)14(20)21-15(3,4)5/h12H,6-11H2,1-5H3,(H,18,19)
InChIKeyTULJKEBMIUCZBP-UHFFFAOYSA-N
XLogP3.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 121003905
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2,2,2-trifluoroethyl)piperidine-3-carboxylic acid
CID 79422861
(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-(cyclobutylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 79422859
3-(3-chloro-2-methylprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 106439385
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid
CID 103719533
(3S)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(1S)-1-phenylethanamine
CID 118704803
3-(2-ethyl-2-hydroxybutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 104930689
tert-butyl 3-amino-3-(2-hydroxypropyl)piperidine-1-carboxylate
CID 115048296
3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 79426039
(3S)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 26601059

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-(2-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 63132149) is 3-(2-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-(2-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-(2-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CCC(C)CC1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-(2-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is TULJKEBMIUCZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-6-12(2)10-16(13(18)19)8-7-9-17(11-16)14(20)21-15(3,4)5/h12H,6-11H2,1-5H3,(H,18,19).
What are the key properties of 3-(2-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
3-(2-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 299.41 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 63132149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).