benzyl 3-[3-(ethoxycarbonylamino)propyl]-4-oxoazetidine-2-carboxylate

C17H22N2O5 — CID 20716006

IUPACbenzyl 3-[3-(ethoxycarbonylamino)propyl]-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)NCCCC1C(=O)NC1C(=O)OCc1ccccc1
InChIInChI=1S/C17H22N2O5/c1-2-23-17(22)18-10-6-9-13-14(19-15(13)20)16(21)24-11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H,18,22)(H,19,20)
InChIKeyPFGRGAFWPMFQPN-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.37
Rot. Bonds8

About benzyl 3-[3-(ethoxycarbonylamino)propyl]-4-oxoazetidine-2-carboxylate

benzyl 3-[3-(ethoxycarbonylamino)propyl]-4-oxoazetidine-2-carboxylate (PubChem CID 20716006) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is benzyl 3-[3-(ethoxycarbonylamino)propyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[3-(ethoxycarbonylamino)propyl]-4-oxoazetidine-2-carboxylate
PubChem CID20716006
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namebenzyl 3-[3-(ethoxycarbonylamino)propyl]-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)NCCCC1C(=O)NC1C(=O)OCc1ccccc1
InChIInChI=1S/C17H22N2O5/c1-2-23-17(22)18-10-6-9-13-14(19-15(13)20)16(21)24-11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H,18,22)(H,19,20)
InChIKeyPFGRGAFWPMFQPN-UHFFFAOYSA-N
XLogP1.37
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate
CID 71454072
benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate
CID 122390563
benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 139472317
benzyl 3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate
CID 123299686
ethyl 3-[5-(phenylmethoxycarbonylamino)pentylcarbamoyl]oxirane-2-carboxylate
CID 54155687
ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
CID 21392364
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate
CID 158070429
benzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate
CID 132991970
2-phenylethyl 4-(ethoxycarbonylamino)butanoate
CID 155528257
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-(ethoxycarbonylamino)propyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of benzyl 3-[3-(ethoxycarbonylamino)propyl]-4-oxoazetidine-2-carboxylate (CID 20716006) is benzyl 3-[3-(ethoxycarbonylamino)propyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for benzyl 3-[3-(ethoxycarbonylamino)propyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for benzyl 3-[3-(ethoxycarbonylamino)propyl]-4-oxoazetidine-2-carboxylate is CCOC(=O)NCCCC1C(=O)NC1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[3-(ethoxycarbonylamino)propyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is PFGRGAFWPMFQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-2-23-17(22)18-10-6-9-13-14(19-15(13)20)16(21)24-11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H,18,22)(H,19,20).
What are the key properties of benzyl 3-[3-(ethoxycarbonylamino)propyl]-4-oxoazetidine-2-carboxylate?
benzyl 3-[3-(ethoxycarbonylamino)propyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-(ethoxycarbonylamino)propyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 20716006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).