tert-butyl N-[(R)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]carbamate

C19H23NO5 — CID 135017648

IUPACtert-butyl N-[(R)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]carbamate
SMILESCc1ccc([C@@H](NC(=O)OC(C)(C)C)c2c(O)cc(C)oc2=O)cc1
InChIInChI=1S/C19H23NO5/c1-11-6-8-13(9-7-11)16(20-18(23)25-19(3,4)5)15-14(21)10-12(2)24-17(15)22/h6-10,16,21H,1-5H3,(H,20,23)/t16-/m1/s1
InChIKeyPKQREJBYKHMTDL-MRXNPFEDSA-N
MW345.40 g/mol
LogP3.58
Rot. Bonds3

About tert-butyl N-[(R)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]carbamate

tert-butyl N-[(R)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]carbamate (PubChem CID 135017648) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl N-[(R)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(R)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]carbamate
PubChem CID135017648
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Nametert-butyl N-[(R)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]carbamate
SMILESCc1ccc([C@@H](NC(=O)OC(C)(C)C)c2c(O)cc(C)oc2=O)cc1
InChIInChI=1S/C19H23NO5/c1-11-6-8-13(9-7-11)16(20-18(23)25-19(3,4)5)15-14(21)10-12(2)24-17(15)22/h6-10,16,21H,1-5H3,(H,20,23)/t16-/m1/s1
InChIKeyPKQREJBYKHMTDL-MRXNPFEDSA-N
XLogP3.58
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(R)-(5-methoxyfuran-2-yl)-(4-methoxyphenyl)methyl]carbamate
CID 101352736
tert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate
CID 42600656
tert-butyl N-[[(2S)-2-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamate
CID 100651422
tert-butyl N-[(R)-(4-chlorophenyl)-(5-methoxyfuran-2-yl)methyl]carbamate
CID 11404979
tert-butyl N-[(1R,2S)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]carbamate
CID 126713923
tert-butyl N-[1-(2,5-dimethylfuran-3-yl)ethyl]carbamate
CID 63789405
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
[(2R)-4-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] acetate
CID 154715058
tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate
CID 135055962
tert-butyl N-[1-(4,5-dimethylfuran-2-yl)ethyl]carbamate
CID 130495163
tert-butyl N-[(R)-diethoxyphosphoryl-(4-methylphenyl)methyl]carbamate
CID 101090705
tert-butyl N-[diethoxyphosphoryl-(4-methylphenyl)methyl]carbamate
CID 10832165

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(R)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(R)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]carbamate (CID 135017648) is tert-butyl N-[(R)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(R)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(R)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]carbamate is Cc1ccc([C@@H](NC(=O)OC(C)(C)C)c2c(O)cc(C)oc2=O)cc1.
What is the InChIKey of tert-butyl N-[(R)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]carbamate?
The InChIKey is PKQREJBYKHMTDL-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23NO5/c1-11-6-8-13(9-7-11)16(20-18(23)25-19(3,4)5)15-14(21)10-12(2)24-17(15)22/h6-10,16,21H,1-5H3,(H,20,23)/t16-/m1/s1.
What are the key properties of tert-butyl N-[(R)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]carbamate?
tert-butyl N-[(R)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]carbamate has a molecular weight of 345.40 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(R)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]carbamate is sourced from PubChem (CID 135017648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).