[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate

C14H13ClN2O3 — CID 8545630

IUPAC[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc[nH]1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C14H13ClN2O3/c1-9(20-14(19)12-6-3-7-16-12)13(18)17-11-5-2-4-10(15)8-11/h2-9,16H,1H3,(H,17,18)/t9-/m1/s1
InChIKeyRXLOGVVBUFKEPD-SECBINFHSA-N
MW292.72 g/mol
LogP2.85
Rot. Bonds4

About [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate (PubChem CID 8545630) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
PubChem CID8545630
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc[nH]1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C14H13ClN2O3/c1-9(20-14(19)12-6-3-7-16-12)13(18)17-11-5-2-4-10(15)8-11/h2-9,16H,1H3,(H,17,18)/t9-/m1/s1
InChIKeyRXLOGVVBUFKEPD-SECBINFHSA-N
XLogP2.85
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385582
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate
CID 56795104
[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 9310782
[1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23831769
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 2411112
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2548709
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2479720
[(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8545677
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 2515263
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825887
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 23999720

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate (CID 8545630) is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate is C[C@@H](OC(=O)c1ccc[nH]1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is RXLOGVVBUFKEPD-SECBINFHSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-9(20-14(19)12-6-3-7-16-12)13(18)17-11-5-2-4-10(15)8-11/h2-9,16H,1H3,(H,17,18)/t9-/m1/s1.
What are the key properties of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 292.72 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8545630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).