tert-butyl N-[(2R)-3,3-difluoro-4-phenylmethoxy-1-pyrimidin-2-ylbutan-2-yl]carbamate

C20H25F2N3O3 — CID 140879317

IUPACtert-butyl N-[(2R)-3,3-difluoro-4-phenylmethoxy-1-pyrimidin-2-ylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ncccn1)C(F)(F)COCc1ccccc1
InChIInChI=1S/C20H25F2N3O3/c1-19(2,3)28-18(26)25-16(12-17-23-10-7-11-24-17)20(21,22)14-27-13-15-8-5-4-6-9-15/h4-11,16H,12-14H2,1-3H3,(H,25,26)/t16-/m1/s1
InChIKeyKQCNILYXNJSBTM-MRXNPFEDSA-N
MW393.43 g/mol
LogP3.76
Rot. Bonds8

About tert-butyl N-[(2R)-3,3-difluoro-4-phenylmethoxy-1-pyrimidin-2-ylbutan-2-yl]carbamate

tert-butyl N-[(2R)-3,3-difluoro-4-phenylmethoxy-1-pyrimidin-2-ylbutan-2-yl]carbamate (PubChem CID 140879317) has the molecular formula C20H25F2N3O3 and a molecular weight of 393.43 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3,3-difluoro-4-phenylmethoxy-1-pyrimidin-2-ylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3,3-difluoro-4-phenylmethoxy-1-pyrimidin-2-ylbutan-2-yl]carbamate
PubChem CID140879317
Molecular FormulaC20H25F2N3O3
Molecular Weight393.43 g/mol
Exact Mass393.19
IUPAC Nametert-butyl N-[(2R)-3,3-difluoro-4-phenylmethoxy-1-pyrimidin-2-ylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ncccn1)C(F)(F)COCc1ccccc1
InChIInChI=1S/C20H25F2N3O3/c1-19(2,3)28-18(26)25-16(12-17-23-10-7-11-24-17)20(21,22)14-27-13-15-8-5-4-6-9-15/h4-11,16H,12-14H2,1-3H3,(H,25,26)/t16-/m1/s1
InChIKeyKQCNILYXNJSBTM-MRXNPFEDSA-N
XLogP3.76
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3,3-difluoro-4-phenylmethoxy-1-pyrimidin-2-ylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3,3-difluoro-4-phenylmethoxy-1-pyrimidin-2-ylbutan-2-yl]carbamate (CID 140879317) is tert-butyl N-[(2R)-3,3-difluoro-4-phenylmethoxy-1-pyrimidin-2-ylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3,3-difluoro-4-phenylmethoxy-1-pyrimidin-2-ylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3,3-difluoro-4-phenylmethoxy-1-pyrimidin-2-ylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ncccn1)C(F)(F)COCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2R)-3,3-difluoro-4-phenylmethoxy-1-pyrimidin-2-ylbutan-2-yl]carbamate?
The InChIKey is KQCNILYXNJSBTM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25F2N3O3/c1-19(2,3)28-18(26)25-16(12-17-23-10-7-11-24-17)20(21,22)14-27-13-15-8-5-4-6-9-15/h4-11,16H,12-14H2,1-3H3,(H,25,26)/t16-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3,3-difluoro-4-phenylmethoxy-1-pyrimidin-2-ylbutan-2-yl]carbamate?
tert-butyl N-[(2R)-3,3-difluoro-4-phenylmethoxy-1-pyrimidin-2-ylbutan-2-yl]carbamate has a molecular weight of 393.43 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3,3-difluoro-4-phenylmethoxy-1-pyrimidin-2-ylbutan-2-yl]carbamate is sourced from PubChem (CID 140879317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).