tert-butyl N-[(2S)-1-(difluoromethoxy)propan-2-yl]-N-[7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-yl]carbamate

C19H26F2N4O4 — CID 137379973

IUPACtert-butyl N-[(2S)-1-(difluoromethoxy)propan-2-yl]-N-[7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-yl]carbamate
SMILESC[C@@H](COC(F)F)N(C(=O)OC(C)(C)C)c1ncc2ccn([C@@H]3CCOC3)c2n1
InChIInChI=1S/C19H26F2N4O4/c1-12(10-28-16(20)21)25(18(26)29-19(2,3)4)17-22-9-13-5-7-24(15(13)23-17)14-6-8-27-11-14/h5,7,9,12,14,16H,6,8,10-11H2,1-4H3/t12-,14+/m0/s1
InChIKeyRIIMIAPPXRVKCD-GXTWGEPZSA-N
MW412.44 g/mol
LogP3.76
Rot. Bonds6

About tert-butyl N-[(2S)-1-(difluoromethoxy)propan-2-yl]-N-[7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-yl]carbamate

tert-butyl N-[(2S)-1-(difluoromethoxy)propan-2-yl]-N-[7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-yl]carbamate (PubChem CID 137379973) has the molecular formula C19H26F2N4O4 and a molecular weight of 412.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(difluoromethoxy)propan-2-yl]-N-[7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(difluoromethoxy)propan-2-yl]-N-[7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-yl]carbamate
PubChem CID137379973
Molecular FormulaC19H26F2N4O4
Molecular Weight412.44 g/mol
Exact Mass412.19
IUPAC Nametert-butyl N-[(2S)-1-(difluoromethoxy)propan-2-yl]-N-[7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-yl]carbamate
SMILESC[C@@H](COC(F)F)N(C(=O)OC(C)(C)C)c1ncc2ccn([C@@H]3CCOC3)c2n1
InChIInChI=1S/C19H26F2N4O4/c1-12(10-28-16(20)21)25(18(26)29-19(2,3)4)17-22-9-13-5-7-24(15(13)23-17)14-6-8-27-11-14/h5,7,9,12,14,16H,6,8,10-11H2,1-4H3/t12-,14+/m0/s1
InChIKeyRIIMIAPPXRVKCD-GXTWGEPZSA-N
XLogP3.76
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(difluoromethoxy)propan-2-yl]-N-[7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(difluoromethoxy)propan-2-yl]-N-[7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-yl]carbamate (CID 137379973) is tert-butyl N-[(2S)-1-(difluoromethoxy)propan-2-yl]-N-[7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(difluoromethoxy)propan-2-yl]-N-[7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(difluoromethoxy)propan-2-yl]-N-[7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-yl]carbamate is C[C@@H](COC(F)F)N(C(=O)OC(C)(C)C)c1ncc2ccn([C@@H]3CCOC3)c2n1.
What is the InChIKey of tert-butyl N-[(2S)-1-(difluoromethoxy)propan-2-yl]-N-[7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-yl]carbamate?
The InChIKey is RIIMIAPPXRVKCD-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H26F2N4O4/c1-12(10-28-16(20)21)25(18(26)29-19(2,3)4)17-22-9-13-5-7-24(15(13)23-17)14-6-8-27-11-14/h5,7,9,12,14,16H,6,8,10-11H2,1-4H3/t12-,14+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(difluoromethoxy)propan-2-yl]-N-[7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-yl]carbamate?
tert-butyl N-[(2S)-1-(difluoromethoxy)propan-2-yl]-N-[7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-yl]carbamate has a molecular weight of 412.44 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(difluoromethoxy)propan-2-yl]-N-[7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 137379973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).