tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate

C30H35ClFN3O4 — CID 176626079

IUPACtert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate
SMILESCC(Oc1ccc(C(C)(C)c2ccc(OC3CC(NC(=O)OC(C)(C)C)C3)cc2)cc1)c1ncnc(Cl)c1F
InChIInChI=1S/C30H35ClFN3O4/c1-18(26-25(32)27(31)34-17-33-26)37-22-11-7-19(8-12-22)30(5,6)20-9-13-23(14-10-20)38-24-15-21(16-24)35-28(36)39-29(2,3)4/h7-14,17-18,21,24H,15-16H2,1-6H3,(H,35,36)
InChIKeySKXJWZMDSPUSIA-UHFFFAOYSA-N
MW556.08 g/mol
LogP7.17
Rot. Bonds8

About tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate

tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate (PubChem CID 176626079) has the molecular formula C30H35ClFN3O4 and a molecular weight of 556.08 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate
PubChem CID176626079
Molecular FormulaC30H35ClFN3O4
Molecular Weight556.08 g/mol
Exact Mass555.23
IUPAC Nametert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate
SMILESCC(Oc1ccc(C(C)(C)c2ccc(OC3CC(NC(=O)OC(C)(C)C)C3)cc2)cc1)c1ncnc(Cl)c1F
InChIInChI=1S/C30H35ClFN3O4/c1-18(26-25(32)27(31)34-17-33-26)37-22-11-7-19(8-12-22)30(5,6)20-9-13-23(14-10-20)38-24-15-21(16-24)35-28(36)39-29(2,3)4/h7-14,17-18,21,24H,15-16H2,1-6H3,(H,35,36)
InChIKeySKXJWZMDSPUSIA-UHFFFAOYSA-N
XLogP7.17
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.08
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate (CID 176626079) is tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate is CC(Oc1ccc(C(C)(C)c2ccc(OC3CC(NC(=O)OC(C)(C)C)C3)cc2)cc1)c1ncnc(Cl)c1F.
What is the InChIKey of tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?
The InChIKey is SKXJWZMDSPUSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN3O4/c1-18(26-25(32)27(31)34-17-33-26)37-22-11-7-19(8-12-22)30(5,6)20-9-13-23(14-10-20)38-24-15-21(16-24)35-28(36)39-29(2,3)4/h7-14,17-18,21,24H,15-16H2,1-6H3,(H,35,36).
What are the key properties of tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?
tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate has a molecular weight of 556.08 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate is sourced from PubChem (CID 176626079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).