(3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid

C11H19N3O4 — CID 81125266

IUPAC(3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid
SMILESCC(=O)NCCNC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C11H19N3O4/c1-8(15)12-4-5-13-11(18)14-6-2-3-9(7-14)10(16)17/h9H,2-7H2,1H3,(H,12,15)(H,13,18)(H,16,17)/t9-/m0/s1
InChIKeyUKLUVMSRRKMTEY-VIFPVBQESA-N
MW257.29 g/mol
LogP-0.37
Rot. Bonds4

About (3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid

(3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 81125266) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is (3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID81125266
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name(3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid
SMILESCC(=O)NCCNC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C11H19N3O4/c1-8(15)12-4-5-13-11(18)14-6-2-3-9(7-14)10(16)17/h9H,2-7H2,1H3,(H,12,15)(H,13,18)(H,16,17)/t9-/m0/s1
InChIKeyUKLUVMSRRKMTEY-VIFPVBQESA-N
XLogP-0.37
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(carbamoylamino)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 83113986
(3R)-1-[2-(carbamoylamino)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 83114124
(3S)-1-(3-acetamidopropanoyl)piperidine-3-carboxylic acid
CID 81125297
1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid
CID 16769399
(3S)-1-(2-methoxyethylcarbamoyl)piperidine-3-carboxylic acid
CID 28512077
N-(2-acetamidoethyl)piperidine-1-carboxamide
CID 115575266
1-(2-ethylsulfonylethylcarbamoyl)piperidine-3-carboxylic acid
CID 114111695
(3S)-1-(2-cyclopentylethylcarbamoyl)piperidine-3-carboxylic acid
CID 81125798
(3R)-1-(but-3-ynylcarbamoyl)piperidine-3-carboxylic acid
CID 81120069
(3R)-1-[2-(diethylamino)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119968
(3R)-1-(5-methylhexylcarbamoyl)piperidine-3-carboxylic acid
CID 113287747
(3R)-1-[2-(2-methoxyethoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119985

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid (CID 81125266) is (3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid is CC(=O)NCCNC(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is UKLUVMSRRKMTEY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19N3O4/c1-8(15)12-4-5-13-11(18)14-6-2-3-9(7-14)10(16)17/h9H,2-7H2,1H3,(H,12,15)(H,13,18)(H,16,17)/t9-/m0/s1.
What are the key properties of (3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid?
(3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of -0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 81125266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).