2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]acetic acid

C16H30N2O4 — CID 66566444

IUPAC2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]acetic acid
SMILESCC(C)N(CC1CCN(CC(=O)O)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O4/c1-12(2)18(15(21)22-16(3,4)5)10-13-6-8-17(9-7-13)11-14(19)20/h12-13H,6-11H2,1-5H3,(H,19,20)
InChIKeyPRIOMSJKTSSNBD-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.43
Rot. Bonds5

About 2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]acetic acid

2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]acetic acid (PubChem CID 66566444) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]acetic acid
PubChem CID66566444
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]acetic acid
SMILESCC(C)N(CC1CCN(CC(=O)O)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O4/c1-12(2)18(15(21)22-16(3,4)5)10-13-6-8-17(9-7-13)11-14(19)20/h12-13H,6-11H2,1-5H3,(H,19,20)
InChIKeyPRIOMSJKTSSNBD-UHFFFAOYSA-N
XLogP2.43
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[(3R)-1-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96553536
2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]pyrrolidin-1-yl]acetic acid
CID 96553811
tert-butyl N-[[(3S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96553709
tert-butyl N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 66566102
tert-butyl N-[[1-[2-oxo-2-(propylamino)ethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 60565340
2-[(3R)-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]acetic acid
CID 96554917
tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 66566373
tert-butyl N-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55825995
2-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]acetic acid
CID 66566410
2-[(3S)-3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]acetic acid
CID 96553828
tert-butyl N-[[1-(2-hydroxyethyl)piperidin-2-yl]methyl]-N-propan-2-ylcarbamate
CID 66566035
tert-butyl N-[(1-cyclohex-2-en-1-ylpiperidin-3-yl)methyl]-N-propan-2-ylcarbamate
CID 56514556

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]acetic acid (CID 66566444) is 2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]acetic acid is CC(C)N(CC1CCN(CC(=O)O)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]acetic acid?
The InChIKey is PRIOMSJKTSSNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-12(2)18(15(21)22-16(3,4)5)10-13-6-8-17(9-7-13)11-14(19)20/h12-13H,6-11H2,1-5H3,(H,19,20).
What are the key properties of 2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]acetic acid?
2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]acetic acid has a molecular weight of 314.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 66566444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).