ethyl 1-[(2S)-butan-2-yl]-5-(2-phenylmethoxyethyl)pyrrole-2-carboxylate

C20H27NO3 — CID 155748140

IUPACethyl 1-[(2S)-butan-2-yl]-5-(2-phenylmethoxyethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(CCOCc2ccccc2)n1[C@@H](C)CC
InChIInChI=1S/C20H27NO3/c1-4-16(3)21-18(11-12-19(21)20(22)24-5-2)13-14-23-15-17-9-7-6-8-10-17/h6-12,16H,4-5,13-15H2,1-3H3/t16-/m0/s1
InChIKeyGZIWDKOFAJNSFP-INIZCTEOSA-N
MW329.44 g/mol
LogP4.40
Rot. Bonds9

About ethyl 1-[(2S)-butan-2-yl]-5-(2-phenylmethoxyethyl)pyrrole-2-carboxylate

ethyl 1-[(2S)-butan-2-yl]-5-(2-phenylmethoxyethyl)pyrrole-2-carboxylate (PubChem CID 155748140) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is ethyl 1-[(2S)-butan-2-yl]-5-(2-phenylmethoxyethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-butan-2-yl]-5-(2-phenylmethoxyethyl)pyrrole-2-carboxylate
PubChem CID155748140
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Nameethyl 1-[(2S)-butan-2-yl]-5-(2-phenylmethoxyethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(CCOCc2ccccc2)n1[C@@H](C)CC
InChIInChI=1S/C20H27NO3/c1-4-16(3)21-18(11-12-19(21)20(22)24-5-2)13-14-23-15-17-9-7-6-8-10-17/h6-12,16H,4-5,13-15H2,1-3H3/t16-/m0/s1
InChIKeyGZIWDKOFAJNSFP-INIZCTEOSA-N
XLogP4.40
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid
CID 133197557
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
ethyl 2-methyl-5-phenylmethoxypent-2-enoate
CID 71337058
ethyl (E)-2-methyl-5-phenylmethoxypent-2-enoate
CID 11265152
ethyl 6-phenylmethoxy-2-propan-2-ylhex-2-enoate
CID 90826355
1-[4-(ethoxymethyl)phenyl]-3-phenylpropan-2-one
CID 139394409
(213C)ethoxymethylbenzene
CID 87947851
ethyl 2-(phenylmethoxymethyl)cyclobutene-1-carboxylate
CID 134964323
ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate
CID 146186329
ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
CID 22340613
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
2-O-benzyl 4-O-ethyl 3-butan-2-yl-5-methyl-3H-1,2-oxazole-2,4-dicarboxylate
CID 102282839

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-butan-2-yl]-5-(2-phenylmethoxyethyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[(2S)-butan-2-yl]-5-(2-phenylmethoxyethyl)pyrrole-2-carboxylate (CID 155748140) is ethyl 1-[(2S)-butan-2-yl]-5-(2-phenylmethoxyethyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-butan-2-yl]-5-(2-phenylmethoxyethyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-butan-2-yl]-5-(2-phenylmethoxyethyl)pyrrole-2-carboxylate is CCOC(=O)c1ccc(CCOCc2ccccc2)n1[C@@H](C)CC.
What is the InChIKey of ethyl 1-[(2S)-butan-2-yl]-5-(2-phenylmethoxyethyl)pyrrole-2-carboxylate?
The InChIKey is GZIWDKOFAJNSFP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27NO3/c1-4-16(3)21-18(11-12-19(21)20(22)24-5-2)13-14-23-15-17-9-7-6-8-10-17/h6-12,16H,4-5,13-15H2,1-3H3/t16-/m0/s1.
What are the key properties of ethyl 1-[(2S)-butan-2-yl]-5-(2-phenylmethoxyethyl)pyrrole-2-carboxylate?
ethyl 1-[(2S)-butan-2-yl]-5-(2-phenylmethoxyethyl)pyrrole-2-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-butan-2-yl]-5-(2-phenylmethoxyethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 155748140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).