(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid

C16H30N2O4 — CID 67025495

IUPAC(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid
SMILESCC(C)CN[C@@H]1CN(C(=O)OC(C)(C)C)C[C@](C)(C(=O)O)C1
InChIInChI=1S/C16H30N2O4/c1-11(2)8-17-12-7-16(6,13(19)20)10-18(9-12)14(21)22-15(3,4)5/h11-12,17H,7-10H2,1-6H3,(H,19,20)/t12-,16+/m0/s1
InChIKeyRNDLCNGDCOFPJK-BLLLJJGKSA-N
MW314.43 g/mol
LogP2.33
Rot. Bonds4

About (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid

(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid (PubChem CID 67025495) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid
PubChem CID67025495
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid
SMILESCC(C)CN[C@@H]1CN(C(=O)OC(C)(C)C)C[C@](C)(C(=O)O)C1
InChIInChI=1S/C16H30N2O4/c1-11(2)8-17-12-7-16(6,13(19)20)10-18(9-12)14(21)22-15(3,4)5/h11-12,17H,7-10H2,1-6H3,(H,19,20)/t12-,16+/m0/s1
InChIKeyRNDLCNGDCOFPJK-BLLLJJGKSA-N
XLogP2.33
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid with MolForge

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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
8-((Tert-butoxy)carbonyl)-2,8-diazaspiro(4.5)decane-4-carboxylic acid
CID 126844747
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
2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
CID 66969854
(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid
CID 66969868
3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]ethyl]butanoic acid
CID 66969869
1-Fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid
CID 88270205

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid (CID 67025495) is (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid is CC(C)CN[C@@H]1CN(C(=O)OC(C)(C)C)C[C@](C)(C(=O)O)C1.
What is the InChIKey of (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid?
The InChIKey is RNDLCNGDCOFPJK-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-11(2)8-17-12-7-16(6,13(19)20)10-18(9-12)14(21)22-15(3,4)5/h11-12,17H,7-10H2,1-6H3,(H,19,20)/t12-,16+/m0/s1.
What are the key properties of (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid?
(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid has a molecular weight of 314.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid is sourced from PubChem (CID 67025495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).