(1S,6R)-6-[[[2-(2-chlorophenoxy)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H17ClN2O5 — CID 9467849

IUPAC(1S,6R)-6-[[[2-(2-chlorophenoxy)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(COc1ccccc1Cl)NNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C16H17ClN2O5/c17-12-7-3-4-8-13(12)24-9-14(20)18-19-15(21)10-5-1-2-6-11(10)16(22)23/h1-4,7-8,10-11H,5-6,9H2,(H,18,20)(H,19,21)(H,22,23)/t10-,11+/m1/s1
InChIKeyVFJLYSSWLKZSJH-MNOVXSKESA-N
MW352.77 g/mol
LogP1.53
Rot. Bonds5

About (1S,6R)-6-[[[2-(2-chlorophenoxy)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[[[2-(2-chlorophenoxy)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 9467849) has the molecular formula C16H17ClN2O5 and a molecular weight of 352.77 g/mol. Its IUPAC name is (1S,6R)-6-[[[2-(2-chlorophenoxy)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[[2-(2-chlorophenoxy)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID9467849
Molecular FormulaC16H17ClN2O5
Molecular Weight352.77 g/mol
Exact Mass352.08
IUPAC Name(1S,6R)-6-[[[2-(2-chlorophenoxy)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(COc1ccccc1Cl)NNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C16H17ClN2O5/c17-12-7-3-4-8-13(12)24-9-14(20)18-19-15(21)10-5-1-2-6-11(10)16(22)23/h1-4,7-8,10-11H,5-6,9H2,(H,18,20)(H,19,21)(H,22,23)/t10-,11+/m1/s1
InChIKeyVFJLYSSWLKZSJH-MNOVXSKESA-N
XLogP1.53
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[[2-(4-chlorophenyl)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4744770
cis-(1R,2S)-2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 40546144
2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 5227187
N'-[2-(2-chlorophenoxy)acetyl]-3-phenylpropanehydrazide
CID 3139333
2-(2-chlorophenoxy)-N'-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]acetohydrazide
CID 9321185
2-(2-chlorophenoxy)-N-hydroxyacetamide
CID 95562486
2-(4-chlorophenoxy)-N'-[2-(2-chlorophenoxy)acetyl]acetohydrazide
CID 3372388
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922767
2-(2-chlorophenoxy)-N-phenylacetamide
CID 853450
N'-[2-(2-chlorophenoxy)acetyl]-2-(4-fluorophenoxy)acetohydrazide
CID 2561230
2-[2-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzamide
CID 9085660
2-[[2-(2-chlorophenoxy)acetyl]amino]acetic acid
CID 9170949

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[[2-(2-chlorophenoxy)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[[2-(2-chlorophenoxy)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 9467849) is (1S,6R)-6-[[[2-(2-chlorophenoxy)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[[2-(2-chlorophenoxy)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[[2-(2-chlorophenoxy)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(COc1ccccc1Cl)NNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-[[[2-(2-chlorophenoxy)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VFJLYSSWLKZSJH-MNOVXSKESA-N. The full InChI is InChI=1S/C16H17ClN2O5/c17-12-7-3-4-8-13(12)24-9-14(20)18-19-15(21)10-5-1-2-6-11(10)16(22)23/h1-4,7-8,10-11H,5-6,9H2,(H,18,20)(H,19,21)(H,22,23)/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-6-[[[2-(2-chlorophenoxy)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[[2-(2-chlorophenoxy)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 352.77 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[[2-(2-chlorophenoxy)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 9467849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).