1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-methylurea

C14H17N3O3 — CID 15743533

IUPAC1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-methylurea
SMILESCNC(=O)N[C@H]1[C@H](O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C14H17N3O3/c1-14(2)12(17-13(19)16-3)11(18)9-6-8(7-15)4-5-10(9)20-14/h4-6,11-12,18H,1-3H3,(H2,16,17,19)/t11-,12+/m1/s1
InChIKeyNTHFQYTXUDYNHH-NEPJUHHUSA-N
MW275.31 g/mol
LogP1.06
Rot. Bonds1

About 1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-methylurea

1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-methylurea (PubChem CID 15743533) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-methylurea
PubChem CID15743533
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-methylurea
SMILESCNC(=O)N[C@H]1[C@H](O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C14H17N3O3/c1-14(2)12(17-13(19)16-3)11(18)9-6-8(7-15)4-5-10(9)20-14/h4-6,11-12,18H,1-3H3,(H2,16,17,19)/t11-,12+/m1/s1
InChIKeyNTHFQYTXUDYNHH-NEPJUHHUSA-N
XLogP1.06
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-methylurea?
The IUPAC name of 1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-methylurea (CID 15743533) is 1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-methylurea.
What is the SMILES notation for 1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-methylurea?
The canonical SMILES for 1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-methylurea is CNC(=O)N[C@H]1[C@H](O)c2cc(C#N)ccc2OC1(C)C.
What is the InChIKey of 1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-methylurea?
The InChIKey is NTHFQYTXUDYNHH-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-14(2)12(17-13(19)16-3)11(18)9-6-8(7-15)4-5-10(9)20-14/h4-6,11-12,18H,1-3H3,(H2,16,17,19)/t11-,12+/m1/s1.
What are the key properties of 1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-methylurea?
1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-methylurea has a molecular weight of 275.31 g/mol, XLogP of 1.06, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-methylurea is sourced from PubChem (CID 15743533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).