2-[(1-methylpiperidin-4-yl)carbamoylamino]pentanedioic acid

C12H21N3O5 — CID 61198418

IUPAC2-[(1-methylpiperidin-4-yl)carbamoylamino]pentanedioic acid
SMILESCN1CCC(NC(=O)NC(CCC(=O)O)C(=O)O)CC1
InChIInChI=1S/C12H21N3O5/c1-15-6-4-8(5-7-15)13-12(20)14-9(11(18)19)2-3-10(16)17/h8-9H,2-7H2,1H3,(H,16,17)(H,18,19)(H2,13,14,20)
InChIKeyVDDPJHDCFHFTEM-UHFFFAOYSA-N
MW287.32 g/mol
LogP-0.30
Rot. Bonds6

About 2-[(1-methylpiperidin-4-yl)carbamoylamino]pentanedioic acid

2-[(1-methylpiperidin-4-yl)carbamoylamino]pentanedioic acid (PubChem CID 61198418) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[(1-methylpiperidin-4-yl)carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[(1-methylpiperidin-4-yl)carbamoylamino]pentanedioic acid
PubChem CID61198418
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name2-[(1-methylpiperidin-4-yl)carbamoylamino]pentanedioic acid
SMILESCN1CCC(NC(=O)NC(CCC(=O)O)C(=O)O)CC1
InChIInChI=1S/C12H21N3O5/c1-15-6-4-8(5-7-15)13-12(20)14-9(11(18)19)2-3-10(16)17/h8-9H,2-7H2,1H3,(H,16,17)(H,18,19)(H2,13,14,20)
InChIKeyVDDPJHDCFHFTEM-UHFFFAOYSA-N
XLogP-0.30
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-hydroxy-2-[(1-methylpiperidin-4-yl)carbamoylamino]butanoic acid
CID 107826156
(2R)-4-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid
CID 107826759
(2R)-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]pentanoic acid
CID 107566455
4-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid
CID 54949791
2-(oxan-4-ylcarbamoylamino)pentanedioic acid
CID 61202775
(2S)-2-(piperidin-4-ylcarbamoylamino)pentanedioic acid
CID 61402901
(2R)-2-(cycloheptylcarbamoylamino)hexanedioic acid
CID 107838293
(2R)-2-(cyclopropylcarbamoylamino)pentanoic acid
CID 107564781
(2S)-2-[(3-ethylcyclohexyl)carbamoylamino]pentanedioic acid
CID 64743340
4-[(1-methylpiperidin-4-yl)carbamoylamino]butanoic acid
CID 61198226
(2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid
CID 61189674
(2R)-5-amino-2-(cyclooctylcarbamoylamino)-5-oxopentanoic acid
CID 107830466

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpiperidin-4-yl)carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[(1-methylpiperidin-4-yl)carbamoylamino]pentanedioic acid (CID 61198418) is 2-[(1-methylpiperidin-4-yl)carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[(1-methylpiperidin-4-yl)carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[(1-methylpiperidin-4-yl)carbamoylamino]pentanedioic acid is CN1CCC(NC(=O)NC(CCC(=O)O)C(=O)O)CC1.
What is the InChIKey of 2-[(1-methylpiperidin-4-yl)carbamoylamino]pentanedioic acid?
The InChIKey is VDDPJHDCFHFTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-15-6-4-8(5-7-15)13-12(20)14-9(11(18)19)2-3-10(16)17/h8-9H,2-7H2,1H3,(H,16,17)(H,18,19)(H2,13,14,20).
What are the key properties of 2-[(1-methylpiperidin-4-yl)carbamoylamino]pentanedioic acid?
2-[(1-methylpiperidin-4-yl)carbamoylamino]pentanedioic acid has a molecular weight of 287.32 g/mol, XLogP of -0.30, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpiperidin-4-yl)carbamoylamino]pentanedioic acid is sourced from PubChem (CID 61198418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).