propan-2-yl 4-chloro-3-[[(2R)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]benzoate

C15H17ClN2O3 — CID 95046268

IUPACpropan-2-yl 4-chloro-3-[[(2R)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(Cl)c(NC(=O)[C@H]2C=CCN2)c1
InChIInChI=1S/C15H17ClN2O3/c1-9(2)21-15(20)10-5-6-11(16)13(8-10)18-14(19)12-4-3-7-17-12/h3-6,8-9,12,17H,7H2,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeySKYMZCHIHGVRNU-GFCCVEGCSA-N
MW308.77 g/mol
LogP2.37
Rot. Bonds4

About propan-2-yl 4-chloro-3-[[(2R)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]benzoate

propan-2-yl 4-chloro-3-[[(2R)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]benzoate (PubChem CID 95046268) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.77 g/mol. Its IUPAC name is propan-2-yl 4-chloro-3-[[(2R)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-chloro-3-[[(2R)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]benzoate
PubChem CID95046268
Molecular FormulaC15H17ClN2O3
Molecular Weight308.77 g/mol
Exact Mass308.09
IUPAC Namepropan-2-yl 4-chloro-3-[[(2R)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(Cl)c(NC(=O)[C@H]2C=CCN2)c1
InChIInChI=1S/C15H17ClN2O3/c1-9(2)21-15(20)10-5-6-11(16)13(8-10)18-14(19)12-4-3-7-17-12/h3-6,8-9,12,17H,7H2,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeySKYMZCHIHGVRNU-GFCCVEGCSA-N
XLogP2.37
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-chloro-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]benzoate;hydrochloride
CID 154890569
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CID 118786429
propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride
CID 132648281
propan-2-yl 4-chloro-3-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]benzoate
CID 72883273
methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate
CID 110861821
propan-2-yl 3-chloro-4-hydroxybenzoate
CID 60643108
methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate
CID 43784631
methyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate
CID 28807387
methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112687194
methyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008037
4-chloro-3-(1-cyclopropylethylamino)-N-methylbenzamide
CID 43721027
methyl 4-chloro-3-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008032

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-chloro-3-[[(2R)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-chloro-3-[[(2R)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]benzoate (CID 95046268) is propan-2-yl 4-chloro-3-[[(2R)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-chloro-3-[[(2R)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-chloro-3-[[(2R)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]benzoate is CC(C)OC(=O)c1ccc(Cl)c(NC(=O)[C@H]2C=CCN2)c1.
What is the InChIKey of propan-2-yl 4-chloro-3-[[(2R)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]benzoate?
The InChIKey is SKYMZCHIHGVRNU-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-9(2)21-15(20)10-5-6-11(16)13(8-10)18-14(19)12-4-3-7-17-12/h3-6,8-9,12,17H,7H2,1-2H3,(H,18,19)/t12-/m1/s1.
What are the key properties of propan-2-yl 4-chloro-3-[[(2R)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]benzoate?
propan-2-yl 4-chloro-3-[[(2R)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]benzoate has a molecular weight of 308.77 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-chloro-3-[[(2R)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 95046268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).