3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid

C14H27N3O3 — CID 115428663

IUPAC3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
SMILESCCN1CCC(CNC(=O)NCC(C)(C)C(=O)O)CC1
InChIInChI=1S/C14H27N3O3/c1-4-17-7-5-11(6-8-17)9-15-13(20)16-10-14(2,3)12(18)19/h11H,4-10H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyQNDDHSBJCVUKKS-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.13
Rot. Bonds6

About 3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid

3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid (PubChem CID 115428663) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
PubChem CID115428663
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
SMILESCCN1CCC(CNC(=O)NCC(C)(C)C(=O)O)CC1
InChIInChI=1S/C14H27N3O3/c1-4-17-7-5-11(6-8-17)9-15-13(20)16-10-14(2,3)12(18)19/h11H,4-10H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyQNDDHSBJCVUKKS-UHFFFAOYSA-N
XLogP1.13
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
CID 115428664
4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66000815
3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66165512
N-[(1-ethylpiperidin-4-yl)methyl]acetamide
CID 60968762
3-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65266531
2,2-dimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]propanoic acid
CID 113308220
5-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 82014093
4-tert-butyl-N-[(1-ethylpiperidin-4-yl)methyl]piperidine-1-carboxamide
CID 118688704
2-[1-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]cyclobutyl]acetic acid
CID 79842476
(2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 61205851
1-[(1-ethylpiperidin-4-yl)methyl]-3-(oxolan-3-yl)urea
CID 113321980
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid (CID 115428663) is 3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid is CCN1CCC(CNC(=O)NCC(C)(C)C(=O)O)CC1.
What is the InChIKey of 3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid?
The InChIKey is QNDDHSBJCVUKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-4-17-7-5-11(6-8-17)9-15-13(20)16-10-14(2,3)12(18)19/h11H,4-10H2,1-3H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid?
3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid has a molecular weight of 285.39 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115428663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).