2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]pentanedioic acid

C13H23N3O5 — CID 61205665

IUPAC2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]pentanedioic acid
SMILESCCN1CCC(CNC(=O)NC(CCC(=O)O)C(=O)O)C1
InChIInChI=1S/C13H23N3O5/c1-2-16-6-5-9(8-16)7-14-13(21)15-10(12(19)20)3-4-11(17)18/h9-10H,2-8H2,1H3,(H,17,18)(H,19,20)(H2,14,15,21)
InChIKeyGJCRIRDYJMSOJV-UHFFFAOYSA-N
MW301.34 g/mol
LogP-0.05
Rot. Bonds8

About 2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]pentanedioic acid

2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]pentanedioic acid (PubChem CID 61205665) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]pentanedioic acid
PubChem CID61205665
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]pentanedioic acid
SMILESCCN1CCC(CNC(=O)NC(CCC(=O)O)C(=O)O)C1
InChIInChI=1S/C13H23N3O5/c1-2-16-6-5-9(8-16)7-14-13(21)15-10(12(19)20)3-4-11(17)18/h9-10H,2-8H2,1H3,(H,17,18)(H,19,20)(H2,14,15,21)
InChIKeyGJCRIRDYJMSOJV-UHFFFAOYSA-N
XLogP-0.05
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-amino-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 61205667
(2S)-2-(cyclopropylmethylcarbamoylamino)pentanedioic acid
CID 61183186
(2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 61205851
5-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-methyl-5-oxopentanoic acid
CID 62964488
5-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 82014093
5-[(1-ethylpyrrolidin-3-yl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62965394
(2R)-5-amino-2-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 107830775
bis(N-[(1-ethylpyrrolidin-3-yl)methyl]acetamide);methane
CID 162144356
(2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid
CID 107567647
4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66000815
(2R)-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
CID 107567009
2-chloro-N-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]acetamide
CID 60856052

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]pentanedioic acid?
The IUPAC name of 2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]pentanedioic acid (CID 61205665) is 2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]pentanedioic acid is CCN1CCC(CNC(=O)NC(CCC(=O)O)C(=O)O)C1.
What is the InChIKey of 2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]pentanedioic acid?
The InChIKey is GJCRIRDYJMSOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-2-16-6-5-9(8-16)7-14-13(21)15-10(12(19)20)3-4-11(17)18/h9-10H,2-8H2,1H3,(H,17,18)(H,19,20)(H2,14,15,21).
What are the key properties of 2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]pentanedioic acid?
2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]pentanedioic acid has a molecular weight of 301.34 g/mol, XLogP of -0.05, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 61205665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).