tert-butyl N-[(4R)-5,7-difluoro-4-(hydroxymethyl)-2,3-dihydrochromen-4-yl]carbamate

C15H19F2NO4 — CID 164755189

IUPACtert-butyl N-[(4R)-5,7-difluoro-4-(hydroxymethyl)-2,3-dihydrochromen-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(CO)CCOc2cc(F)cc(F)c21
InChIInChI=1S/C15H19F2NO4/c1-14(2,3)22-13(20)18-15(8-19)4-5-21-11-7-9(16)6-10(17)12(11)15/h6-7,19H,4-5,8H2,1-3H3,(H,18,20)/t15-/m0/s1
InChIKeyPFJJSOMYZLQWSO-HNNXBMFYSA-N
MW315.32 g/mol
LogP2.46
Rot. Bonds2

About tert-butyl N-[(4R)-5,7-difluoro-4-(hydroxymethyl)-2,3-dihydrochromen-4-yl]carbamate

tert-butyl N-[(4R)-5,7-difluoro-4-(hydroxymethyl)-2,3-dihydrochromen-4-yl]carbamate (PubChem CID 164755189) has the molecular formula C15H19F2NO4 and a molecular weight of 315.32 g/mol. Its IUPAC name is tert-butyl N-[(4R)-5,7-difluoro-4-(hydroxymethyl)-2,3-dihydrochromen-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-5,7-difluoro-4-(hydroxymethyl)-2,3-dihydrochromen-4-yl]carbamate
PubChem CID164755189
Molecular FormulaC15H19F2NO4
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Nametert-butyl N-[(4R)-5,7-difluoro-4-(hydroxymethyl)-2,3-dihydrochromen-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(CO)CCOc2cc(F)cc(F)c21
InChIInChI=1S/C15H19F2NO4/c1-14(2,3)22-13(20)18-15(8-19)4-5-21-11-7-9(16)6-10(17)12(11)15/h6-7,19H,4-5,8H2,1-3H3,(H,18,20)/t15-/m0/s1
InChIKeyPFJJSOMYZLQWSO-HNNXBMFYSA-N
XLogP2.46
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-5,7-difluoro-4-(hydroxymethyl)-2,3-dihydrochromen-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-5,7-difluoro-4-(hydroxymethyl)-2,3-dihydrochromen-4-yl]carbamate (CID 164755189) is tert-butyl N-[(4R)-5,7-difluoro-4-(hydroxymethyl)-2,3-dihydrochromen-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-5,7-difluoro-4-(hydroxymethyl)-2,3-dihydrochromen-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-5,7-difluoro-4-(hydroxymethyl)-2,3-dihydrochromen-4-yl]carbamate is CC(C)(C)OC(=O)N[C@]1(CO)CCOc2cc(F)cc(F)c21.
What is the InChIKey of tert-butyl N-[(4R)-5,7-difluoro-4-(hydroxymethyl)-2,3-dihydrochromen-4-yl]carbamate?
The InChIKey is PFJJSOMYZLQWSO-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H19F2NO4/c1-14(2,3)22-13(20)18-15(8-19)4-5-21-11-7-9(16)6-10(17)12(11)15/h6-7,19H,4-5,8H2,1-3H3,(H,18,20)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(4R)-5,7-difluoro-4-(hydroxymethyl)-2,3-dihydrochromen-4-yl]carbamate?
tert-butyl N-[(4R)-5,7-difluoro-4-(hydroxymethyl)-2,3-dihydrochromen-4-yl]carbamate has a molecular weight of 315.32 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-5,7-difluoro-4-(hydroxymethyl)-2,3-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 164755189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).