ethyl (4S)-4-(2-chlorophenyl)-2-oxo-4-(1H-pyrrol-2-yl)butanoate

C16H16ClNO3 — CID 134954288

IUPACethyl (4S)-4-(2-chlorophenyl)-2-oxo-4-(1H-pyrrol-2-yl)butanoate
SMILESCCOC(=O)C(=O)C[C@H](c1ccc[nH]1)c1ccccc1Cl
InChIInChI=1S/C16H16ClNO3/c1-2-21-16(20)15(19)10-12(14-8-5-9-18-14)11-6-3-4-7-13(11)17/h3-9,12,18H,2,10H2,1H3/t12-/m0/s1
InChIKeyNUEYUKIJRGCLCT-LBPRGKRZSA-N
MW305.76 g/mol
LogP3.32
Rot. Bonds6

About ethyl (4S)-4-(2-chlorophenyl)-2-oxo-4-(1H-pyrrol-2-yl)butanoate

ethyl (4S)-4-(2-chlorophenyl)-2-oxo-4-(1H-pyrrol-2-yl)butanoate (PubChem CID 134954288) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is ethyl (4S)-4-(2-chlorophenyl)-2-oxo-4-(1H-pyrrol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl (4S)-4-(2-chlorophenyl)-2-oxo-4-(1H-pyrrol-2-yl)butanoate
PubChem CID134954288
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Nameethyl (4S)-4-(2-chlorophenyl)-2-oxo-4-(1H-pyrrol-2-yl)butanoate
SMILESCCOC(=O)C(=O)C[C@H](c1ccc[nH]1)c1ccccc1Cl
InChIInChI=1S/C16H16ClNO3/c1-2-21-16(20)15(19)10-12(14-8-5-9-18-14)11-6-3-4-7-13(11)17/h3-9,12,18H,2,10H2,1H3/t12-/m0/s1
InChIKeyNUEYUKIJRGCLCT-LBPRGKRZSA-N
XLogP3.32
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2-chlorophenyl)-2-oxo-4-(1H-pyrrol-2-yl)butanoate?
The IUPAC name of ethyl (4S)-4-(2-chlorophenyl)-2-oxo-4-(1H-pyrrol-2-yl)butanoate (CID 134954288) is ethyl (4S)-4-(2-chlorophenyl)-2-oxo-4-(1H-pyrrol-2-yl)butanoate.
What is the SMILES notation for ethyl (4S)-4-(2-chlorophenyl)-2-oxo-4-(1H-pyrrol-2-yl)butanoate?
The canonical SMILES for ethyl (4S)-4-(2-chlorophenyl)-2-oxo-4-(1H-pyrrol-2-yl)butanoate is CCOC(=O)C(=O)C[C@H](c1ccc[nH]1)c1ccccc1Cl.
What is the InChIKey of ethyl (4S)-4-(2-chlorophenyl)-2-oxo-4-(1H-pyrrol-2-yl)butanoate?
The InChIKey is NUEYUKIJRGCLCT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-2-21-16(20)15(19)10-12(14-8-5-9-18-14)11-6-3-4-7-13(11)17/h3-9,12,18H,2,10H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (4S)-4-(2-chlorophenyl)-2-oxo-4-(1H-pyrrol-2-yl)butanoate?
ethyl (4S)-4-(2-chlorophenyl)-2-oxo-4-(1H-pyrrol-2-yl)butanoate has a molecular weight of 305.76 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2-chlorophenyl)-2-oxo-4-(1H-pyrrol-2-yl)butanoate is sourced from PubChem (CID 134954288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).