(1S,2S,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C19H23ClN2O5 — CID 98289428

IUPAC(1S,2S,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(OCC(=O)NNC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cc(C)c1Cl
InChIInChI=1S/C19H23ClN2O5/c1-9-5-13(6-10(2)17(9)20)27-8-14(23)21-22-18(24)15-11-3-4-12(7-11)16(15)19(25)26/h5-6,11-12,15-16H,3-4,7-8H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t11-,12-,15+,16-/m0/s1
InChIKeyZPMYSLVNAALTSX-RKLWJJNISA-N
MW394.86 g/mol
LogP2.23
Rot. Bonds5

About (1S,2S,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98289428) has the molecular formula C19H23ClN2O5 and a molecular weight of 394.86 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98289428
Molecular FormulaC19H23ClN2O5
Molecular Weight394.86 g/mol
Exact Mass394.13
IUPAC Name(1S,2S,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(OCC(=O)NNC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cc(C)c1Cl
InChIInChI=1S/C19H23ClN2O5/c1-9-5-13(6-10(2)17(9)20)27-8-14(23)21-22-18(24)15-11-3-4-12(7-11)16(15)19(25)26/h5-6,11-12,15-16H,3-4,7-8H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t11-,12-,15+,16-/m0/s1
InChIKeyZPMYSLVNAALTSX-RKLWJJNISA-N
XLogP2.23
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,4S)-3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98289805
(1R,2S,3S,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51390926
(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
2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate
CID 4064316
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2-ethoxyacetohydrazide
CID 17140821
N-(2-adamantyl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 2268550
1-(1-adamantyl)-3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]urea
CID 5173560
1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-phenylurea
CID 732370
(3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 1095625
1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 2210028
(1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98289479
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-cyclopentylsulfanylethyl)acetamide
CID 100524092

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 98289428) is (1S,2S,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cc(OCC(=O)NNC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cc(C)c1Cl.
What is the InChIKey of (1S,2S,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZPMYSLVNAALTSX-RKLWJJNISA-N. The full InChI is InChI=1S/C19H23ClN2O5/c1-9-5-13(6-10(2)17(9)20)27-8-14(23)21-22-18(24)15-11-3-4-12(7-11)16(15)19(25)26/h5-6,11-12,15-16H,3-4,7-8H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t11-,12-,15+,16-/m0/s1.
What are the key properties of (1S,2S,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 394.86 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98289428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).