2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate

C16H19N3O5 — CID 67933758

IUPAC2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
SMILESCC(=O)COC(=O)NNC1c2cc(C#N)ccc2OC(C)(C)C1O
InChIInChI=1S/C16H19N3O5/c1-9(20)8-23-15(22)19-18-13-11-6-10(7-17)4-5-12(11)24-16(2,3)14(13)21/h4-6,13-14,18,21H,8H2,1-3H3,(H,19,22)
InChIKeyCYMHTVHTQYEAIF-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.95
Rot. Bonds4

About 2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate

2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate (PubChem CID 67933758) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate.

Molecular Properties

Compound Name2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
PubChem CID67933758
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
SMILESCC(=O)COC(=O)NNC1c2cc(C#N)ccc2OC(C)(C)C1O
InChIInChI=1S/C16H19N3O5/c1-9(20)8-23-15(22)19-18-13-11-6-10(7-17)4-5-12(11)24-16(2,3)14(13)21/h4-6,13-14,18,21H,8H2,1-3H3,(H,19,22)
InChIKeyCYMHTVHTQYEAIF-UHFFFAOYSA-N
XLogP0.95
TPSA120.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate?
The IUPAC name of 2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate (CID 67933758) is 2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate.
What is the SMILES notation for 2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate?
The canonical SMILES for 2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate is CC(=O)COC(=O)NNC1c2cc(C#N)ccc2OC(C)(C)C1O.
What is the InChIKey of 2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate?
The InChIKey is CYMHTVHTQYEAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-9(20)8-23-15(22)19-18-13-11-6-10(7-17)4-5-12(11)24-16(2,3)14(13)21/h4-6,13-14,18,21H,8H2,1-3H3,(H,19,22).
What are the key properties of 2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate?
2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate has a molecular weight of 333.34 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate is sourced from PubChem (CID 67933758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).