ethyl 4-oxo-1-[6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-3-carboxylate

C21H28N2O6 — CID 68637397

IUPACethyl 4-oxo-1-[6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(C(=O)CCCCCNC(=O)OCc2ccccc2)CC1=O
InChIInChI=1S/C21H28N2O6/c1-2-28-20(26)17-13-23(14-18(17)24)19(25)11-7-4-8-12-22-21(27)29-15-16-9-5-3-6-10-16/h3,5-6,9-10,17H,2,4,7-8,11-15H2,1H3,(H,22,27)
InChIKeyXYNPCVLMXHFSQO-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.06
Rot. Bonds10

About ethyl 4-oxo-1-[6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-3-carboxylate

ethyl 4-oxo-1-[6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-3-carboxylate (PubChem CID 68637397) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is ethyl 4-oxo-1-[6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-1-[6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-3-carboxylate
PubChem CID68637397
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Nameethyl 4-oxo-1-[6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(C(=O)CCCCCNC(=O)OCc2ccccc2)CC1=O
InChIInChI=1S/C21H28N2O6/c1-2-28-20(26)17-13-23(14-18(17)24)19(25)11-7-4-8-12-22-21(27)29-15-16-9-5-3-6-10-16/h3,5-6,9-10,17H,2,4,7-8,11-15H2,1H3,(H,22,27)
InChIKeyXYNPCVLMXHFSQO-UHFFFAOYSA-N
XLogP2.06
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-1-[6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-oxo-1-[6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-3-carboxylate (CID 68637397) is ethyl 4-oxo-1-[6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-1-[6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-1-[6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-3-carboxylate is CCOC(=O)C1CN(C(=O)CCCCCNC(=O)OCc2ccccc2)CC1=O.
What is the InChIKey of ethyl 4-oxo-1-[6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-3-carboxylate?
The InChIKey is XYNPCVLMXHFSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-2-28-20(26)17-13-23(14-18(17)24)19(25)11-7-4-8-12-22-21(27)29-15-16-9-5-3-6-10-16/h3,5-6,9-10,17H,2,4,7-8,11-15H2,1H3,(H,22,27).
What are the key properties of ethyl 4-oxo-1-[6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-3-carboxylate?
ethyl 4-oxo-1-[6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-3-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 2.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-1-[6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 68637397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).