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

C15H28N2O4 — CID 69011223

IUPAC(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(propan-2-ylamino)piperidine-3-carboxylic acid
SMILESCC(C)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@](C)(C(=O)O)C1
InChIInChI=1S/C15H28N2O4/c1-10(2)16-11-7-15(6,12(18)19)9-17(8-11)13(20)21-14(3,4)5/h10-11,16H,7-9H2,1-6H3,(H,18,19)/t11-,15+/m0/s1
InChIKeyLUWRYASVNAYAQE-XHDPSFHLSA-N
MW300.40 g/mol
LogP2.08
Rot. Bonds3

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

(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(propan-2-ylamino)piperidine-3-carboxylic acid (PubChem CID 69011223) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(propan-2-ylamino)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(propan-2-ylamino)piperidine-3-carboxylic acid
PubChem CID69011223
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(propan-2-ylamino)piperidine-3-carboxylic acid
SMILESCC(C)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@](C)(C(=O)O)C1
InChIInChI=1S/C15H28N2O4/c1-10(2)16-11-7-15(6,12(18)19)9-17(8-11)13(20)21-14(3,4)5/h10-11,16H,7-9H2,1-6H3,(H,18,19)/t11-,15+/m0/s1
InChIKeyLUWRYASVNAYAQE-XHDPSFHLSA-N
XLogP2.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3R,5S)-5-acetamidopiperidine-3-carboxylic acid
CID 44270778
3-Amino-1-(tert-butoxycarbonyl)piperidine-3-carboxylic acid
CID 24729642
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
(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

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(propan-2-ylamino)piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(propan-2-ylamino)piperidine-3-carboxylic acid (CID 69011223) is (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(propan-2-ylamino)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(propan-2-ylamino)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(propan-2-ylamino)piperidine-3-carboxylic acid is CC(C)N[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-(propan-2-ylamino)piperidine-3-carboxylic acid?
The InChIKey is LUWRYASVNAYAQE-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-10(2)16-11-7-15(6,12(18)19)9-17(8-11)13(20)21-14(3,4)5/h10-11,16H,7-9H2,1-6H3,(H,18,19)/t11-,15+/m0/s1.
What are the key properties of (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(propan-2-ylamino)piperidine-3-carboxylic acid?
(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(propan-2-ylamino)piperidine-3-carboxylic acid has a molecular weight of 300.40 g/mol, XLogP of 2.08, 3 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-(propan-2-ylamino)piperidine-3-carboxylic acid is sourced from PubChem (CID 69011223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).