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

C16H30N2O4 — CID 77248072

IUPAC3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid
SMILESCC(C)CNC1CN(C(=O)OC(C)(C)C)CC(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)
InChIKeyRNDLCNGDCOFPJK-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.33
Rot. Bonds4

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

3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid (PubChem CID 77248072) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid
PubChem CID77248072
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid
SMILESCC(C)CNC1CN(C(=O)OC(C)(C)C)CC(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)
InChIKeyRNDLCNGDCOFPJK-UHFFFAOYSA-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

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Related Compounds

(3S,5S)-5-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 156592405
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504
(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 67320932
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,3-dicarboxylic acid
CID 91079209
tert-butyl 3-(acetyloxymethyl)-5-(2-methylpropylamino)piperidine-1-carboxylate
CID 59625593
4-(difluoromethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 156631330
tert-butyl 3-(difluoromethyl)-4-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 156563341
tert-butyl 3-[2-(dimethylamino)propylamino]pyrrolidine-1-carboxylate
CID 81462982
tert-butyl 3-[(2,2-dimethylcyclopropyl)methylamino]pyrrolidine-1-carboxylate
CID 103802015
tert-butyl (3S,5R)-3-(2-methylpropylamino)-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 59356577
tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate
CID 63421387
tert-butyl 3-[[2-(dimethylamino)-4-methylpentyl]amino]pyrrolidine-1-carboxylate
CID 103801751

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid (CID 77248072) is 3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid is CC(C)CNC1CN(C(=O)OC(C)(C)C)CC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid?
The InChIKey is RNDLCNGDCOFPJK-UHFFFAOYSA-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).
What are the key properties of 3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid?
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 3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid is sourced from PubChem (CID 77248072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).