2-(diethylcarbamoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid

C19H34N2O5 — CID 91041439

IUPAC2-(diethylcarbamoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
SMILESCCN(CC)C(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C19H34N2O5/c1-6-20(7-2)16(22)15(17(23)24)9-8-14-10-12-21(13-11-14)18(25)26-19(3,4)5/h14-15H,6-13H2,1-5H3,(H,23,24)
InChIKeyUYPMUXSOSRCQHL-UHFFFAOYSA-N
MW370.49 g/mol
LogP2.98
Rot. Bonds7

About 2-(diethylcarbamoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid

2-(diethylcarbamoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid (PubChem CID 91041439) has the molecular formula C19H34N2O5 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-(diethylcarbamoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid.

Molecular Properties

Compound Name2-(diethylcarbamoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
PubChem CID91041439
Molecular FormulaC19H34N2O5
Molecular Weight370.49 g/mol
Exact Mass370.25
IUPAC Name2-(diethylcarbamoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
SMILESCCN(CC)C(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C19H34N2O5/c1-6-20(7-2)16(22)15(17(23)24)9-8-14-10-12-21(13-11-14)18(25)26-19(3,4)5/h14-15H,6-13H2,1-5H3,(H,23,24)
InChIKeyUYPMUXSOSRCQHL-UHFFFAOYSA-N
XLogP2.98
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2-cyanoethyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
CID 70043529
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
CID 125180523
tert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]-ethylamino]methyl]pyrrolidine-1-carboxylate
CID 96552220
tert-butyl (3S)-3-[[(2-aminoacetyl)-ethylamino]methyl]pyrrolidine-1-carboxylate
CID 96552056
tert-butyl 4-(2-hydroxypentyl)piperidine-1-carboxylate
CID 18423469
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-[(dipropylamino)methyl]piperidine-1-carboxylate
CID 123464711
(2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
CID 93087503
tert-butyl 4-[2-(ethylamino)ethyl]piperidine-1-carboxylate
CID 71635409
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-[2-aminopropanoyl(ethyl)amino]piperidine-1-carboxylate
CID 77143621
tert-butyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 110019957

Frequently Asked Questions

What is the IUPAC name of 2-(diethylcarbamoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid?
The IUPAC name of 2-(diethylcarbamoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid (CID 91041439) is 2-(diethylcarbamoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid.
What is the SMILES notation for 2-(diethylcarbamoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid?
The canonical SMILES for 2-(diethylcarbamoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid is CCN(CC)C(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O.
What is the InChIKey of 2-(diethylcarbamoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid?
The InChIKey is UYPMUXSOSRCQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O5/c1-6-20(7-2)16(22)15(17(23)24)9-8-14-10-12-21(13-11-14)18(25)26-19(3,4)5/h14-15H,6-13H2,1-5H3,(H,23,24).
What are the key properties of 2-(diethylcarbamoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid?
2-(diethylcarbamoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid has a molecular weight of 370.49 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 91041439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).