3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid

C11H21N3O3 — CID 64894600

IUPAC3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
SMILESCN1CCC(CN(C)C(=O)C(N)CC(=O)O)C1
InChIInChI=1S/C11H21N3O3/c1-13-4-3-8(6-13)7-14(2)11(17)9(12)5-10(15)16/h8-9H,3-7,12H2,1-2H3,(H,15,16)
InChIKeyHGOHCQPLKUJQFA-UHFFFAOYSA-N
MW243.31 g/mol
LogP-0.80
Rot. Bonds5

About 3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid

3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid (PubChem CID 64894600) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
PubChem CID64894600
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Name3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
SMILESCN1CCC(CN(C)C(=O)C(N)CC(=O)O)C1
InChIInChI=1S/C11H21N3O3/c1-13-4-3-8(6-13)7-14(2)11(17)9(12)5-10(15)16/h8-9H,3-7,12H2,1-2H3,(H,15,16)
InChIKeyHGOHCQPLKUJQFA-UHFFFAOYSA-N
XLogP-0.80
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
CID 115164653
(2R)-2-amino-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 78928409
3-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-4-oxobutanoic acid
CID 115164651
2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]butanoic acid
CID 115186041
2-amino-5-methoxy-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]pentanamide
CID 81089103
2-carbamothioyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pentanamide
CID 55172014
(2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid
CID 63274978
3-[[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]methyl]pentanoic acid
CID 81069894
(2R)-2-amino-N-(cyclobutylmethyl)-N-methylpentanamide
CID 103796269
2-amino-N,N-dimethyl-3-(1-methylpyrrolidin-3-yl)propanamide
CID 116850275
2-amino-N,3,3-trimethyl-N-[(1-methylpiperidin-4-yl)methyl]butanamide
CID 76988468
(2S)-2-amino-N,3,3-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]butanamide;dihydrochloride
CID 119855588

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid (CID 64894600) is 3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid is CN1CCC(CN(C)C(=O)C(N)CC(=O)O)C1.
What is the InChIKey of 3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid?
The InChIKey is HGOHCQPLKUJQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-13-4-3-8(6-13)7-14(2)11(17)9(12)5-10(15)16/h8-9H,3-7,12H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid?
3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 243.31 g/mol, XLogP of -0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 64894600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).