(1S,2R,3R,4R)-3-[[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C22H27ClN2O5 — CID 100707072

IUPAC(1S,2R,3R,4R)-3-[[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)NNC(=O)[C@@H](C)Oc1ccc(Cl)cc1C)[C@@H]2C(=O)O
InChIInChI=1S/C22H27ClN2O5/c1-10(2)17-14-6-7-15(17)19(22(28)29)18(14)21(27)25-24-20(26)12(4)30-16-8-5-13(23)9-11(16)3/h5,8-9,12,14-15,18-19H,6-7H2,1-4H3,(H,24,26)(H,25,27)(H,28,29)/t12-,14+,15-,18-,19-/m1/s1
InChIKeyLLEWHGWDWMPHCX-TUVUTCIKSA-N
MW434.92 g/mol
LogP3.26
Rot. Bonds5

About (1S,2R,3R,4R)-3-[[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3R,4R)-3-[[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 100707072) has the molecular formula C22H27ClN2O5 and a molecular weight of 434.92 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-[[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-[[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID100707072
Molecular FormulaC22H27ClN2O5
Molecular Weight434.92 g/mol
Exact Mass434.16
IUPAC Name(1S,2R,3R,4R)-3-[[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)NNC(=O)[C@@H](C)Oc1ccc(Cl)cc1C)[C@@H]2C(=O)O
InChIInChI=1S/C22H27ClN2O5/c1-10(2)17-14-6-7-15(17)19(22(28)29)18(14)21(27)25-24-20(26)12(4)30-16-8-5-13(23)9-11(16)3/h5,8-9,12,14-15,18-19H,6-7H2,1-4H3,(H,24,26)(H,25,27)(H,28,29)/t12-,14+,15-,18-,19-/m1/s1
InChIKeyLLEWHGWDWMPHCX-TUVUTCIKSA-N
XLogP3.26
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.26
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'}

Analyze (1S,2R,3R,4R)-3-[[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1R,2R,3R,4S)-3-[[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 5455530
2-(4-chloro-2-methylphenoxy)-N-(cyclopropylmethyl)propanamide
CID 86921283
2-(4-chloro-2-methylphenoxy)-N-cycloheptylpropanamide
CID 2932831
(2R)-N-carbamoyl-2-(4-chloro-2-methylphenoxy)propanamide
CID 8709006
(1S,2R,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 100687978
(2R)-2-(4-chloro-2-methylphenoxy)-N-phenylpropanamide
CID 723976
azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687
2-(4-chloro-2-methylphenoxy)-N-(4-chloro-2-methylphenyl)propanamide
CID 2791540
2-(4-chloro-2-methylphenoxy)-N-(3-methylbutan-2-ylideneamino)propanamide
CID 4165286
potassium;2-(4-chloro-2-methylphenoxy)propanoic acid;hydride
CID 173089242
(2R)-2-(4-chloro-2-methylphenoxy)-N-(methylcarbamoyl)propanamide
CID 8709004
3-[[2-(4-chloro-2-methylphenoxy)propanoylamino]carbamoyl]benzenesulfonic acid
CID 6734153

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-[[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3-[[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 100707072) is (1S,2R,3R,4R)-3-[[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3-[[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3-[[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)NNC(=O)[C@@H](C)Oc1ccc(Cl)cc1C)[C@@H]2C(=O)O.
What is the InChIKey of (1S,2R,3R,4R)-3-[[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is LLEWHGWDWMPHCX-TUVUTCIKSA-N. The full InChI is InChI=1S/C22H27ClN2O5/c1-10(2)17-14-6-7-15(17)19(22(28)29)18(14)21(27)25-24-20(26)12(4)30-16-8-5-13(23)9-11(16)3/h5,8-9,12,14-15,18-19H,6-7H2,1-4H3,(H,24,26)(H,25,27)(H,28,29)/t12-,14+,15-,18-,19-/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-[[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4R)-3-[[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 434.92 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-[[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 100707072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).