3-[(2-methylpropan-2-yl)oxy]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-3-oxopropanoic acid

C18H31NO6 — CID 175245735

IUPAC3-[(2-methylpropan-2-yl)oxy]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)C(CC1CCCN(C(=O)OC(C)(C)C)C1)C(=O)O
InChIInChI=1S/C18H31NO6/c1-17(2,3)24-15(22)13(14(20)21)10-12-8-7-9-19(11-12)16(23)25-18(4,5)6/h12-13H,7-11H2,1-6H3,(H,20,21)
InChIKeyPCDRRZISCDPVMJ-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.07
Rot. Bonds4

About 3-[(2-methylpropan-2-yl)oxy]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-3-oxopropanoic acid

3-[(2-methylpropan-2-yl)oxy]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-3-oxopropanoic acid (PubChem CID 175245735) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxy]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxy]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-3-oxopropanoic acid
PubChem CID175245735
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Name3-[(2-methylpropan-2-yl)oxy]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)C(CC1CCCN(C(=O)OC(C)(C)C)C1)C(=O)O
InChIInChI=1S/C18H31NO6/c1-17(2,3)24-15(22)13(14(20)21)10-12-8-7-9-19(11-12)16(23)25-18(4,5)6/h12-13H,7-11H2,1-6H3,(H,20,21)
InChIKeyPCDRRZISCDPVMJ-UHFFFAOYSA-N
XLogP3.07
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 27281827
tert-butyl 3-(2-hydroxypropyl)piperidine-1-carboxylate
CID 69161841
tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate
CID 83913154
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120
tert-butyl 3-aminopiperidine-1-carboxylate;dihydrochloride
CID 155920291
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824
tert-butyl 3-(sulfinamoylmethyl)piperidine-1-carboxylate
CID 165459517
3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 83489023
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-3-oxopropanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-3-oxopropanoic acid (CID 175245735) is 3-[(2-methylpropan-2-yl)oxy]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxy]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxy]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-3-oxopropanoic acid is CC(C)(C)OC(=O)C(CC1CCCN(C(=O)OC(C)(C)C)C1)C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxy]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-3-oxopropanoic acid?
The InChIKey is PCDRRZISCDPVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO6/c1-17(2,3)24-15(22)13(14(20)21)10-12-8-7-9-19(11-12)16(23)25-18(4,5)6/h12-13H,7-11H2,1-6H3,(H,20,21).
What are the key properties of 3-[(2-methylpropan-2-yl)oxy]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-3-oxopropanoic acid?
3-[(2-methylpropan-2-yl)oxy]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-3-oxopropanoic acid has a molecular weight of 357.45 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxy]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-3-oxopropanoic acid is sourced from PubChem (CID 175245735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).