4-[4-[(E)-C-chloro-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid

C14H24ClN3O3 — CID 174905221

IUPAC4-[4-[(E)-C-chloro-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid
SMILESCO/N=C(/Cl)C1CCN(C2CCCN(C(=O)O)CC2)CC1
InChIInChI=1S/C14H24ClN3O3/c1-21-16-13(15)11-4-8-17(9-5-11)12-3-2-7-18(10-6-12)14(19)20/h11-12H,2-10H2,1H3,(H,19,20)/b16-13+
InChIKeyZQQNZAVRYXWRHD-DTQAZKPQSA-N
MW317.82 g/mol
LogP2.43
Rot. Bonds3

About 4-[4-[(E)-C-chloro-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid

4-[4-[(E)-C-chloro-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid (PubChem CID 174905221) has the molecular formula C14H24ClN3O3 and a molecular weight of 317.82 g/mol. Its IUPAC name is 4-[4-[(E)-C-chloro-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(E)-C-chloro-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid
PubChem CID174905221
Molecular FormulaC14H24ClN3O3
Molecular Weight317.82 g/mol
Exact Mass317.15
IUPAC Name4-[4-[(E)-C-chloro-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid
SMILESCO/N=C(/Cl)C1CCN(C2CCCN(C(=O)O)CC2)CC1
InChIInChI=1S/C14H24ClN3O3/c1-21-16-13(15)11-4-8-17(9-5-11)12-3-2-7-18(10-6-12)14(19)20/h11-12H,2-10H2,1H3,(H,19,20)/b16-13+
InChIKeyZQQNZAVRYXWRHD-DTQAZKPQSA-N
XLogP2.43
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid
CID 146471332
ethyl 4-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
CID 129125813
ethyl 4-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
CID 129125815
4-(4-methylsulfonylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 71147624
(4S)-4-(4-pyrazol-1-ylpiperidin-1-yl)azepane-1-carboxylic acid
CID 90333637
1-(1-cyclopentylpiperidin-4-yl)azepane;oxalic acid
CID 17369286
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
(3R)-3-pyrrolidin-1-ylpyrrolidine-1-carboxylic acid
CID 68628166
ethyl 4-[4-(N-methyl-C-propylcarbonimidoyl)piperidin-1-yl]azepane-1-carboxylate
CID 146626108
1-[4-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone
CID 146290512
4-[4-(1-methyl-2-oxo-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylic acid
CID 90333662
ethyl 4-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate
CID 71570295

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-C-chloro-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid?
The IUPAC name of 4-[4-[(E)-C-chloro-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid (CID 174905221) is 4-[4-[(E)-C-chloro-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(E)-C-chloro-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid?
The canonical SMILES for 4-[4-[(E)-C-chloro-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid is CO/N=C(/Cl)C1CCN(C2CCCN(C(=O)O)CC2)CC1.
What is the InChIKey of 4-[4-[(E)-C-chloro-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid?
The InChIKey is ZQQNZAVRYXWRHD-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H24ClN3O3/c1-21-16-13(15)11-4-8-17(9-5-11)12-3-2-7-18(10-6-12)14(19)20/h11-12H,2-10H2,1H3,(H,19,20)/b16-13+.
What are the key properties of 4-[4-[(E)-C-chloro-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid?
4-[4-[(E)-C-chloro-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid has a molecular weight of 317.82 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-C-chloro-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid is sourced from PubChem (CID 174905221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).