(3-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl) carbamate

C13H17NO4 — CID 154161805

IUPAC(3-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl) carbamate
SMILESCOC1C(OC(N)=O)c2ccccc2OC1(C)C
InChIInChI=1S/C13H17NO4/c1-13(2)11(16-3)10(17-12(14)15)8-6-4-5-7-9(8)18-13/h4-7,10-11H,1-3H3,(H2,14,15)
InChIKeyBJDIRVXNGHOIKA-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.01
Rot. Bonds2

About (3-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl) carbamate

(3-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl) carbamate (PubChem CID 154161805) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (3-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl) carbamate.

Molecular Properties

Compound Name(3-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl) carbamate
PubChem CID154161805
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(3-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl) carbamate
SMILESCOC1C(OC(N)=O)c2ccccc2OC1(C)C
InChIInChI=1S/C13H17NO4/c1-13(2)11(16-3)10(17-12(14)15)8-6-4-5-7-9(8)18-13/h4-7,10-11H,1-3H3,(H2,14,15)
InChIKeyBJDIRVXNGHOIKA-UHFFFAOYSA-N
XLogP2.01
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 134968733
(3S,4R)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 177434477
methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-3-methylbutanoate
CID 106700921
(2,2-dimethyl-3,4-dihydrochromen-3-yl) 2-amino-2-methylpropanoate
CID 175925706
N-(2-methoxyethoxy)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701361
ethane;2,2,3-trimethyl-3,4-dihydrochromen-4-ol
CID 90742078
(9R,10R)-9,10-dimethoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one
CID 59973745
methyl 2,2-diphenyl-2aH-oxeto[2,3-b][1]benzofuran-7a-carboxylate
CID 91726916
2-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid
CID 82187158
[(2R,4S,5R)-4-hydroxy-2,5-dimethoxy-6,6-dimethyloxan-3-yl] carbamate
CID 70949660
(4bR,10bR)-11,11-dimethyl-6,10b-dihydro-4bH-isochromeno[4,3-c]chromene
CID 102277489
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol;hydrochloride
CID 70620580

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl) carbamate?
The IUPAC name of (3-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl) carbamate (CID 154161805) is (3-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl) carbamate.
What is the SMILES notation for (3-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl) carbamate?
The canonical SMILES for (3-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl) carbamate is COC1C(OC(N)=O)c2ccccc2OC1(C)C.
What is the InChIKey of (3-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl) carbamate?
The InChIKey is BJDIRVXNGHOIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2)11(16-3)10(17-12(14)15)8-6-4-5-7-9(8)18-13/h4-7,10-11H,1-3H3,(H2,14,15).
What are the key properties of (3-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl) carbamate?
(3-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl) carbamate has a molecular weight of 251.28 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl) carbamate is sourced from PubChem (CID 154161805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).