butyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate

C18H23N2O4+ — CID 87159922

IUPACbutyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
SMILESCCCCOC(=O)[C@@H](OC(=O)C[N+]1=CC(N)C=C1)c1ccccc1
InChIInChI=1S/C18H23N2O4/c1-2-3-11-23-18(22)17(14-7-5-4-6-8-14)24-16(21)13-20-10-9-15(19)12-20/h4-10,12,15,17H,2-3,11,13,19H2,1H3/q+1/t15?,17-/m0/s1
InChIKeyAHGBYLJQGHDJFP-LWKPJOBUSA-N
MW331.39 g/mol
LogP1.55
Rot. Bonds8

About butyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate

butyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate (PubChem CID 87159922) has the molecular formula C18H23N2O4+ and a molecular weight of 331.39 g/mol. Its IUPAC name is butyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate.

Molecular Properties

Compound Namebutyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
PubChem CID87159922
Molecular FormulaC18H23N2O4+
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Namebutyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
SMILESCCCCOC(=O)[C@@H](OC(=O)C[N+]1=CC(N)C=C1)c1ccccc1
InChIInChI=1S/C18H23N2O4/c1-2-3-11-23-18(22)17(14-7-5-4-6-8-14)24-16(21)13-20-10-9-15(19)12-20/h4-10,12,15,17H,2-3,11,13,19H2,1H3/q+1/t15?,17-/m0/s1
InChIKeyAHGBYLJQGHDJFP-LWKPJOBUSA-N
XLogP1.55
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
The IUPAC name of butyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate (CID 87159922) is butyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate.
What is the SMILES notation for butyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
The canonical SMILES for butyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate is CCCCOC(=O)[C@@H](OC(=O)C[N+]1=CC(N)C=C1)c1ccccc1.
What is the InChIKey of butyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
The InChIKey is AHGBYLJQGHDJFP-LWKPJOBUSA-N. The full InChI is InChI=1S/C18H23N2O4/c1-2-3-11-23-18(22)17(14-7-5-4-6-8-14)24-16(21)13-20-10-9-15(19)12-20/h4-10,12,15,17H,2-3,11,13,19H2,1H3/q+1/t15?,17-/m0/s1.
What are the key properties of butyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
butyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate has a molecular weight of 331.39 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate is sourced from PubChem (CID 87159922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).