2-ethyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid

C13H25N3O3 — CID 79804310

IUPAC2-ethyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid
SMILESCCC(CC)(NC(=O)NC1CCCN(C)C1)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-4-13(5-2,11(17)18)15-12(19)14-10-7-6-8-16(3)9-10/h10H,4-9H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeySRAVVZKHNNHBGT-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.02
Rot. Bonds5

About 2-ethyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid

2-ethyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid (PubChem CID 79804310) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-ethyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid
PubChem CID79804310
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name2-ethyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid
SMILESCCC(CC)(NC(=O)NC1CCCN(C)C1)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-4-13(5-2,11(17)18)15-12(19)14-10-7-6-8-16(3)9-10/h10H,4-9H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeySRAVVZKHNNHBGT-UHFFFAOYSA-N
XLogP1.02
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]pentanoic acid
CID 61223431
4-methyl-4-[(1-methylpiperidin-3-yl)carbamoylamino]pentanoic acid
CID 62049456
[(3R)-1-methylpiperidin-3-yl]carbamic acid
CID 175691082
[(3S)-1-methylpiperidin-3-yl]carbamic acid
CID 172824480
2-ethyl-2-[[methyl-(1-methylpiperidin-3-yl)carbamoyl]amino]butanoic acid
CID 79804578
ethyl 2-[(1-methylpiperidin-3-yl)carbamoylamino]acetate
CID 61223451
1-(1-methylpiperidin-3-yl)-3-piperidin-4-ylurea
CID 117234729
1-(azetidin-3-ylmethyl)-3-(1-methylpiperidin-3-yl)urea
CID 117234763
3-methyl-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid
CID 64702434
2-[(1-methylpiperidin-3-yl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64817105
3,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid
CID 115164768
N-[(3S)-1-methylpiperidin-3-yl]prop-2-enamide
CID 118137431

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid (CID 79804310) is 2-ethyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid is CCC(CC)(NC(=O)NC1CCCN(C)C1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid?
The InChIKey is SRAVVZKHNNHBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-4-13(5-2,11(17)18)15-12(19)14-10-7-6-8-16(3)9-10/h10H,4-9H2,1-3H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-ethyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid?
2-ethyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid has a molecular weight of 271.36 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 79804310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).