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

C17H21N3O5 — CID 18645519

IUPACethyl N-acetamido-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate
SMILESCCOC(=O)N(NC(C)=O)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C17H21N3O5/c1-5-24-16(23)20(19-10(2)21)14-12-8-11(9-18)6-7-13(12)25-17(3,4)15(14)22/h6-8,14-15,22H,5H2,1-4H3,(H,19,21)/t14-,15+/m0/s1
InChIKeyVHVKITCLGDOUNX-LSDHHAIUSA-N
MW347.37 g/mol
LogP1.64
Rot. Bonds2

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

ethyl N-acetamido-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate (PubChem CID 18645519) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is ethyl N-acetamido-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-acetamido-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate
PubChem CID18645519
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Nameethyl N-acetamido-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate
SMILESCCOC(=O)N(NC(C)=O)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C17H21N3O5/c1-5-24-16(23)20(19-10(2)21)14-12-8-11(9-18)6-7-13(12)25-17(3,4)15(14)22/h6-8,14-15,22H,5H2,1-4H3,(H,19,21)/t14-,15+/m0/s1
InChIKeyVHVKITCLGDOUNX-LSDHHAIUSA-N
XLogP1.64
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-acetamido-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate?
The IUPAC name of ethyl N-acetamido-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate (CID 18645519) is ethyl N-acetamido-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate.
What is the SMILES notation for ethyl N-acetamido-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate?
The canonical SMILES for ethyl N-acetamido-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate is CCOC(=O)N(NC(C)=O)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O.
What is the InChIKey of ethyl N-acetamido-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate?
The InChIKey is VHVKITCLGDOUNX-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-5-24-16(23)20(19-10(2)21)14-12-8-11(9-18)6-7-13(12)25-17(3,4)15(14)22/h6-8,14-15,22H,5H2,1-4H3,(H,19,21)/t14-,15+/m0/s1.
What are the key properties of ethyl N-acetamido-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate?
ethyl N-acetamido-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate has a molecular weight of 347.37 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-acetamido-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 18645519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).