ethyl 2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoate;2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoic acid

C30H38N2O10 — CID 159072303

IUPACethyl 2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoate;2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoic acid
SMILESCC(C(=O)O)C1(NC(=O)OCc2ccccc2)COC1.CCOC(=O)C(C)C1(NC(=O)OCc2ccccc2)COC1
InChIInChI=1S/C16H21NO5.C14H17NO5/c1-3-21-14(18)12(2)16(10-20-11-16)17-15(19)22-9-13-7-5-4-6-8-13;1-10(12(16)17)14(8-19-9-14)15-13(18)20-7-11-5-3-2-4-6-11/h4-8,12H,3,9-11H2,1-2H3,(H,17,19);2-6,10H,7-9H2,1H3,(H,15,18)(H,16,17)
InChIKeyJZUVEPRJCQTAGC-UHFFFAOYSA-N
MW586.64 g/mol
LogP3.28
Rot. Bonds11

About ethyl 2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoate;2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoic acid

ethyl 2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoate;2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoic acid (PubChem CID 159072303) has the molecular formula C30H38N2O10 and a molecular weight of 586.64 g/mol. Its IUPAC name is ethyl 2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoate;2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoic acid.

Molecular Properties

Compound Nameethyl 2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoate;2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoic acid
PubChem CID159072303
Molecular FormulaC30H38N2O10
Molecular Weight586.64 g/mol
Exact Mass586.25
IUPAC Nameethyl 2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoate;2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoic acid
SMILESCC(C(=O)O)C1(NC(=O)OCc2ccccc2)COC1.CCOC(=O)C(C)C1(NC(=O)OCc2ccccc2)COC1
InChIInChI=1S/C16H21NO5.C14H17NO5/c1-3-21-14(18)12(2)16(10-20-11-16)17-15(19)22-9-13-7-5-4-6-8-13;1-10(12(16)17)14(8-19-9-14)15-13(18)20-7-11-5-3-2-4-6-11/h4-8,12H,3,9-11H2,1-2H3,(H,17,19);2-6,10H,7-9H2,1H3,(H,15,18)(H,16,17)
InChIKeyJZUVEPRJCQTAGC-UHFFFAOYSA-N
XLogP3.28
TPSA158.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoate;2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoic acid with MolForge

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Related Compounds

ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
ethyl 2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
CID 22956502
4-(phenylmethoxycarbonylamino)-1,3-dihydroisochromene-4-carboxylic acid
CID 107149890
(2R)-2-[[1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]propanoic acid
CID 70234502
ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate
CID 134181852
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate
CID 3059726
ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
CID 118184137
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoate;2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoic acid?
The IUPAC name of ethyl 2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoate;2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoic acid (CID 159072303) is ethyl 2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoate;2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoic acid.
What is the SMILES notation for ethyl 2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoate;2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoic acid?
The canonical SMILES for ethyl 2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoate;2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoic acid is CC(C(=O)O)C1(NC(=O)OCc2ccccc2)COC1.CCOC(=O)C(C)C1(NC(=O)OCc2ccccc2)COC1.
What is the InChIKey of ethyl 2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoate;2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoic acid?
The InChIKey is JZUVEPRJCQTAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5.C14H17NO5/c1-3-21-14(18)12(2)16(10-20-11-16)17-15(19)22-9-13-7-5-4-6-8-13;1-10(12(16)17)14(8-19-9-14)15-13(18)20-7-11-5-3-2-4-6-11/h4-8,12H,3,9-11H2,1-2H3,(H,17,19);2-6,10H,7-9H2,1H3,(H,15,18)(H,16,17).
What are the key properties of ethyl 2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoate;2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoic acid?
ethyl 2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoate;2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoic acid has a molecular weight of 586.64 g/mol, XLogP of 3.28, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoate;2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoic acid is sourced from PubChem (CID 159072303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).