3-methyl-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid

C11H21N3O3 — CID 64702434

IUPAC3-methyl-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid
SMILESCN1CCC(NC(=O)NC(C)(C)CC(=O)O)C1
InChIInChI=1S/C11H21N3O3/c1-11(2,6-9(15)16)13-10(17)12-8-4-5-14(3)7-8/h8H,4-7H2,1-3H3,(H,15,16)(H2,12,13,17)
InChIKeyYEVASHGKURAXNU-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.24
Rot. Bonds4

About 3-methyl-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid

3-methyl-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid (PubChem CID 64702434) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-methyl-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid
PubChem CID64702434
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Name3-methyl-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid
SMILESCN1CCC(NC(=O)NC(C)(C)CC(=O)O)C1
InChIInChI=1S/C11H21N3O3/c1-11(2,6-9(15)16)13-10(17)12-8-4-5-14(3)7-8/h8H,4-7H2,1-3H3,(H,15,16)(H2,12,13,17)
InChIKeyYEVASHGKURAXNU-UHFFFAOYSA-N
XLogP0.24
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclobutylcarbamoylamino)-3-methylbutanoic acid
CID 64700127
4-methyl-4-[(1-methylpiperidin-3-yl)carbamoylamino]pentanoic acid
CID 62049456
3-methyl-3-[(1-methylpiperidin-4-yl)methylcarbamoylamino]butanoic acid
CID 64701673
3-methyl-3-[(4-propylcyclohexyl)carbamoylamino]butanoic acid
CID 64700488
2,2-dimethyl-N-[(3S)-1-methylpyrrolidin-3-yl]propanamide
CID 58679843
3-[(3-ethylcyclohexyl)carbamoylamino]-3-methylbutanoic acid
CID 64743923
6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid
CID 54950039
1-(1-methylazetidin-3-yl)-3-(2-methylbutan-2-yl)urea
CID 130847964
4,4-dimethyl-6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid
CID 65287791
2-[tert-butyl-[(1-methylpyrrolidin-3-yl)carbamoyl]amino]acetic acid
CID 79257255
3,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid
CID 115164768
(2R)-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]pentanoic acid
CID 107566455

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid (CID 64702434) is 3-methyl-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid is CN1CCC(NC(=O)NC(C)(C)CC(=O)O)C1.
What is the InChIKey of 3-methyl-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid?
The InChIKey is YEVASHGKURAXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-11(2,6-9(15)16)13-10(17)12-8-4-5-14(3)7-8/h8H,4-7H2,1-3H3,(H,15,16)(H2,12,13,17).
What are the key properties of 3-methyl-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid?
3-methyl-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid has a molecular weight of 243.31 g/mol, XLogP of 0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 64702434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).