ethyl N-[N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-C-(4-nitrophenyl)carbonimidoyl]carbamate

C22H22N4O6 — CID 67869531

IUPACethyl N-[N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-C-(4-nitrophenyl)carbonimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22N4O6/c1-4-31-21(28)25-20(14-6-8-15(9-7-14)26(29)30)24-18-16-11-13(12-23)5-10-17(16)32-22(2,3)19(18)27/h5-11,18-19,27H,4H2,1-3H3,(H,24,25,28)/t18-,19+/m1/s1
InChIKeyZXTNVGBFTSZDJR-MOPGFXCFSA-N
MW438.44 g/mol
LogP3.23
Rot. Bonds4

About ethyl N-[N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-C-(4-nitrophenyl)carbonimidoyl]carbamate

ethyl N-[N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-C-(4-nitrophenyl)carbonimidoyl]carbamate (PubChem CID 67869531) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is ethyl N-[N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-C-(4-nitrophenyl)carbonimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-C-(4-nitrophenyl)carbonimidoyl]carbamate
PubChem CID67869531
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Nameethyl N-[N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-C-(4-nitrophenyl)carbonimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22N4O6/c1-4-31-21(28)25-20(14-6-8-15(9-7-14)26(29)30)24-18-16-11-13(12-23)5-10-17(16)32-22(2,3)19(18)27/h5-11,18-19,27H,4H2,1-3H3,(H,24,25,28)/t18-,19+/m1/s1
InChIKeyZXTNVGBFTSZDJR-MOPGFXCFSA-N
XLogP3.23
TPSA147.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-C-(4-nitrophenyl)carbonimidoyl]carbamate?
The IUPAC name of ethyl N-[N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-C-(4-nitrophenyl)carbonimidoyl]carbamate (CID 67869531) is ethyl N-[N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-C-(4-nitrophenyl)carbonimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-C-(4-nitrophenyl)carbonimidoyl]carbamate?
The canonical SMILES for ethyl N-[N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-C-(4-nitrophenyl)carbonimidoyl]carbamate is CCOC(=O)N/C(=N\[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl N-[N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-C-(4-nitrophenyl)carbonimidoyl]carbamate?
The InChIKey is ZXTNVGBFTSZDJR-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H22N4O6/c1-4-31-21(28)25-20(14-6-8-15(9-7-14)26(29)30)24-18-16-11-13(12-23)5-10-17(16)32-22(2,3)19(18)27/h5-11,18-19,27H,4H2,1-3H3,(H,24,25,28)/t18-,19+/m1/s1.
What are the key properties of ethyl N-[N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-C-(4-nitrophenyl)carbonimidoyl]carbamate?
ethyl N-[N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-C-(4-nitrophenyl)carbonimidoyl]carbamate has a molecular weight of 438.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-C-(4-nitrophenyl)carbonimidoyl]carbamate is sourced from PubChem (CID 67869531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).