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

C17H21N3O4 — CID 139716553

IUPAC3-oxobutyl N-[(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
SMILESCC(=O)CCOC(=O)NNC1CC(C)(C)Oc2ccc(C#N)cc21
InChIInChI=1S/C17H21N3O4/c1-11(21)6-7-23-16(22)20-19-14-9-17(2,3)24-15-5-4-12(10-18)8-13(14)15/h4-5,8,14,19H,6-7,9H2,1-3H3,(H,20,22)
InChIKeyRKBRCONVDYHBLH-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.37
Rot. Bonds5

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

3-oxobutyl N-[(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate (PubChem CID 139716553) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-oxobutyl N-[(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate.

Molecular Properties

Compound Name3-oxobutyl N-[(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
PubChem CID139716553
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name3-oxobutyl N-[(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
SMILESCC(=O)CCOC(=O)NNC1CC(C)(C)Oc2ccc(C#N)cc21
InChIInChI=1S/C17H21N3O4/c1-11(21)6-7-23-16(22)20-19-14-9-17(2,3)24-15-5-4-12(10-18)8-13(14)15/h4-5,8,14,19H,6-7,9H2,1-3H3,(H,20,22)
InChIKeyRKBRCONVDYHBLH-UHFFFAOYSA-N
XLogP2.37
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.37
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 3-oxobutyl N-[(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate?
The IUPAC name of 3-oxobutyl N-[(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate (CID 139716553) is 3-oxobutyl N-[(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate.
What is the SMILES notation for 3-oxobutyl N-[(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate?
The canonical SMILES for 3-oxobutyl N-[(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate is CC(=O)CCOC(=O)NNC1CC(C)(C)Oc2ccc(C#N)cc21.
What is the InChIKey of 3-oxobutyl N-[(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate?
The InChIKey is RKBRCONVDYHBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11(21)6-7-23-16(22)20-19-14-9-17(2,3)24-15-5-4-12(10-18)8-13(14)15/h4-5,8,14,19H,6-7,9H2,1-3H3,(H,20,22).
What are the key properties of 3-oxobutyl N-[(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate?
3-oxobutyl N-[(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate has a molecular weight of 331.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutyl N-[(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate is sourced from PubChem (CID 139716553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).