4-(2-chloroethoxymethyl)-4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylic acid

C10H18ClN3O4 — CID 91032989

IUPAC4-(2-chloroethoxymethyl)-4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylic acid
SMILESNC(=NO)C1(COCCCl)CCN(C(=O)O)CC1
InChIInChI=1S/C10H18ClN3O4/c11-3-6-18-7-10(8(12)13-17)1-4-14(5-2-10)9(15)16/h17H,1-7H2,(H2,12,13)(H,15,16)
InChIKeyWCMUCEINAWKQMI-UHFFFAOYSA-N
MW279.72 g/mol
LogP0.75
Rot. Bonds5

About 4-(2-chloroethoxymethyl)-4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylic acid

4-(2-chloroethoxymethyl)-4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylic acid (PubChem CID 91032989) has the molecular formula C10H18ClN3O4 and a molecular weight of 279.72 g/mol. Its IUPAC name is 4-(2-chloroethoxymethyl)-4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloroethoxymethyl)-4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylic acid
PubChem CID91032989
Molecular FormulaC10H18ClN3O4
Molecular Weight279.72 g/mol
Exact Mass279.10
IUPAC Name4-(2-chloroethoxymethyl)-4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylic acid
SMILESNC(=NO)C1(COCCCl)CCN(C(=O)O)CC1
InChIInChI=1S/C10H18ClN3O4/c11-3-6-18-7-10(8(12)13-17)1-4-14(5-2-10)9(15)16/h17H,1-7H2,(H2,12,13)(H,15,16)
InChIKeyWCMUCEINAWKQMI-UHFFFAOYSA-N
XLogP0.75
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)piperidine-1,4-dicarboxylic acid
CID 123497269
4-(2-chloroethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid
CID 69179288
4-(2-chloroethoxycarbonylamino)-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 69339806
4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid
CID 154035201
2-(2-chloroethoxy)ethyl azepane-1-carboxylate
CID 103970627
4-[(4-carbamoylphenyl)methyl]piperidine-1,4-dicarboxylic acid
CID 67419609
4-(hydroxymethyl)-4-(methylcarbamoyl)piperidine-1-carboxylic acid
CID 71118297
4-propylpiperidine-1,4-dicarboxylic acid
CID 91190681
4-(chloromethyl)-4-formylpiperidine-1-carboxylic acid
CID 87387809
3-[(E)-N'-hydroxycarbamimidoyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 87514376
4-ethoxycarbonyl-4-(2-iodoethyl)piperidine-1-carboxylic acid
CID 18536484
4-methyl-4-sulfanylpiperidine-1-carboxylic acid
CID 134329001

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethoxymethyl)-4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(2-chloroethoxymethyl)-4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylic acid (CID 91032989) is 4-(2-chloroethoxymethyl)-4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(2-chloroethoxymethyl)-4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(2-chloroethoxymethyl)-4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylic acid is NC(=NO)C1(COCCCl)CCN(C(=O)O)CC1.
What is the InChIKey of 4-(2-chloroethoxymethyl)-4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylic acid?
The InChIKey is WCMUCEINAWKQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3O4/c11-3-6-18-7-10(8(12)13-17)1-4-14(5-2-10)9(15)16/h17H,1-7H2,(H2,12,13)(H,15,16).
What are the key properties of 4-(2-chloroethoxymethyl)-4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylic acid?
4-(2-chloroethoxymethyl)-4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylic acid has a molecular weight of 279.72 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethoxymethyl)-4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 91032989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).