diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate

C17H23NO6 — CID 10903835

IUPACdiethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate
SMILESCCOC(=O)C(CCNC(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H23NO6/c1-3-22-15(19)14(16(20)23-4-2)10-11-18-17(21)24-12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,18,21)
InChIKeyUBZLPOHOEVDEJQ-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.05
Rot. Bonds9

About diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate

diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate (PubChem CID 10903835) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate
PubChem CID10903835
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Namediethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate
SMILESCCOC(=O)C(CCNC(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H23NO6/c1-3-22-15(19)14(16(20)23-4-2)10-11-18-17(21)24-12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,18,21)
InChIKeyUBZLPOHOEVDEJQ-UHFFFAOYSA-N
XLogP2.05
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
CID 21392364
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 139472317
3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate
CID 70677212
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
benzyl N-[(3R)-3-hydroxy-3-phenylpropyl]carbamate
CID 125117230
benzyl N-(3,4-dihydroxybutyl)carbamate
CID 66736526
benzyl N-[2-(butanoylamino)ethyl]carbamate
CID 130774623
ethyl 3-oxo-5-(phenylmethoxycarbonylamino)pentanoate
CID 15195445
benzyl N-(3-deuteriopropyl)carbamate
CID 173247351
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate (CID 10903835) is diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate is CCOC(=O)C(CCNC(=O)OCc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate?
The InChIKey is UBZLPOHOEVDEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-3-22-15(19)14(16(20)23-4-2)10-11-18-17(21)24-12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,18,21).
What are the key properties of diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate?
diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate has a molecular weight of 337.37 g/mol, XLogP of 2.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate is sourced from PubChem (CID 10903835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).