ethyl (1S,2R,3S)-2-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(ethylcarbamoyloxymethyl)cyclopropane-1-carboxylate

C19H32N2O8 — CID 58667066

IUPACethyl (1S,2R,3S)-2-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(ethylcarbamoyloxymethyl)cyclopropane-1-carboxylate
SMILESCCNC(=O)OC[C@@H]1[C@@H](C(=O)OCC)[C@@H]1[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H32N2O8/c1-7-20-17(24)28-10-11-12(13(11)15(22)26-8-2)14(16(23)27-9-3)21-18(25)29-19(4,5)6/h11-14H,7-10H2,1-6H3,(H,20,24)(H,21,25)/t11-,12+,13+,14+/m0/s1
InChIKeyOCGLMNWDLKNFKG-REWJHTLYSA-N
MW416.47 g/mol
LogP1.61
Rot. Bonds9

About ethyl (1S,2R,3S)-2-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(ethylcarbamoyloxymethyl)cyclopropane-1-carboxylate

ethyl (1S,2R,3S)-2-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(ethylcarbamoyloxymethyl)cyclopropane-1-carboxylate (PubChem CID 58667066) has the molecular formula C19H32N2O8 and a molecular weight of 416.47 g/mol. Its IUPAC name is ethyl (1S,2R,3S)-2-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(ethylcarbamoyloxymethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3S)-2-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(ethylcarbamoyloxymethyl)cyclopropane-1-carboxylate
PubChem CID58667066
Molecular FormulaC19H32N2O8
Molecular Weight416.47 g/mol
Exact Mass416.22
IUPAC Nameethyl (1S,2R,3S)-2-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(ethylcarbamoyloxymethyl)cyclopropane-1-carboxylate
SMILESCCNC(=O)OC[C@@H]1[C@@H](C(=O)OCC)[C@@H]1[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H32N2O8/c1-7-20-17(24)28-10-11-12(13(11)15(22)26-8-2)14(16(23)27-9-3)21-18(25)29-19(4,5)6/h11-14H,7-10H2,1-6H3,(H,20,24)(H,21,25)/t11-,12+,13+,14+/m0/s1
InChIKeyOCGLMNWDLKNFKG-REWJHTLYSA-N
XLogP1.61
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3S)-2-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(ethylcarbamoyloxymethyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3S)-2-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(ethylcarbamoyloxymethyl)cyclopropane-1-carboxylate (CID 58667066) is ethyl (1S,2R,3S)-2-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(ethylcarbamoyloxymethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3S)-2-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(ethylcarbamoyloxymethyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3S)-2-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(ethylcarbamoyloxymethyl)cyclopropane-1-carboxylate is CCNC(=O)OC[C@@H]1[C@@H](C(=O)OCC)[C@@H]1[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (1S,2R,3S)-2-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(ethylcarbamoyloxymethyl)cyclopropane-1-carboxylate?
The InChIKey is OCGLMNWDLKNFKG-REWJHTLYSA-N. The full InChI is InChI=1S/C19H32N2O8/c1-7-20-17(24)28-10-11-12(13(11)15(22)26-8-2)14(16(23)27-9-3)21-18(25)29-19(4,5)6/h11-14H,7-10H2,1-6H3,(H,20,24)(H,21,25)/t11-,12+,13+,14+/m0/s1.
What are the key properties of ethyl (1S,2R,3S)-2-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(ethylcarbamoyloxymethyl)cyclopropane-1-carboxylate?
ethyl (1S,2R,3S)-2-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(ethylcarbamoyloxymethyl)cyclopropane-1-carboxylate has a molecular weight of 416.47 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3S)-2-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(ethylcarbamoyloxymethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 58667066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).