4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid

C13H25N3O4 — CID 66000815

IUPAC4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCCN1CCC(CNC(=O)NCC(C)(O)CC(=O)O)C1
InChIInChI=1S/C13H25N3O4/c1-3-16-5-4-10(8-16)7-14-12(19)15-9-13(2,20)6-11(17)18/h10,20H,3-9H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyXHVCJUAXZJERGH-UHFFFAOYSA-N
MW287.36 g/mol
LogP-0.15
Rot. Bonds7

About 4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid

4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66000815) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66000815
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCCN1CCC(CNC(=O)NCC(C)(O)CC(=O)O)C1
InChIInChI=1S/C13H25N3O4/c1-3-16-5-4-10(8-16)7-14-12(19)15-9-13(2,20)6-11(17)18/h10,20H,3-9H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyXHVCJUAXZJERGH-UHFFFAOYSA-N
XLogP-0.15
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-ethylmorpholin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 114400938
3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 115428663
3-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65266531
(2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 61205851
4-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002437
2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]pentanedioic acid
CID 61205665
bis(N-[(1-ethylpyrrolidin-3-yl)methyl]acetamide);methane
CID 162144356
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
2-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbutanamide
CID 79797123
3-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanamide
CID 63680576
2-chloro-N-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]acetamide
CID 60856052
5-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-methyl-5-oxopentanoic acid
CID 62964488

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid (CID 66000815) is 4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid is CCN1CCC(CNC(=O)NCC(C)(O)CC(=O)O)C1.
What is the InChIKey of 4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is XHVCJUAXZJERGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-3-16-5-4-10(8-16)7-14-12(19)15-9-13(2,20)6-11(17)18/h10,20H,3-9H2,1-2H3,(H,17,18)(H2,14,15,19).
What are the key properties of 4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid?
4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 287.36 g/mol, XLogP of -0.15, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66000815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).