tert-butyl N-[(2R)-4-(2-chloro-5-fluoro-3-pyridinyl)-4-oxo-2-tri(propan-2-yl)silyloxybutyl]carbamate

C23H38ClFN2O4Si — CID 158143782

IUPACtert-butyl N-[(2R)-4-(2-chloro-5-fluoro-3-pyridinyl)-4-oxo-2-tri(propan-2-yl)silyloxybutyl]carbamate
SMILESCC(C)[Si](O[C@@H](CNC(=O)OC(C)(C)C)CC(=O)c1cc(F)cnc1Cl)(C(C)C)C(C)C
InChIInChI=1S/C23H38ClFN2O4Si/c1-14(2)32(15(3)4,16(5)6)31-18(13-27-22(29)30-23(7,8)9)11-20(28)19-10-17(25)12-26-21(19)24/h10,12,14-16,18H,11,13H2,1-9H3,(H,27,29)/t18-/m1/s1
InChIKeyDPMHBOFTAJQKQC-GOSISDBHSA-N
MW489.10 g/mol
LogP6.53
Rot. Bonds10

About tert-butyl N-[(2R)-4-(2-chloro-5-fluoro-3-pyridinyl)-4-oxo-2-tri(propan-2-yl)silyloxybutyl]carbamate

tert-butyl N-[(2R)-4-(2-chloro-5-fluoro-3-pyridinyl)-4-oxo-2-tri(propan-2-yl)silyloxybutyl]carbamate (PubChem CID 158143782) has the molecular formula C23H38ClFN2O4Si and a molecular weight of 489.10 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-(2-chloro-5-fluoro-3-pyridinyl)-4-oxo-2-tri(propan-2-yl)silyloxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-(2-chloro-5-fluoro-3-pyridinyl)-4-oxo-2-tri(propan-2-yl)silyloxybutyl]carbamate
PubChem CID158143782
Molecular FormulaC23H38ClFN2O4Si
Molecular Weight489.10 g/mol
Exact Mass488.23
IUPAC Nametert-butyl N-[(2R)-4-(2-chloro-5-fluoro-3-pyridinyl)-4-oxo-2-tri(propan-2-yl)silyloxybutyl]carbamate
SMILESCC(C)[Si](O[C@@H](CNC(=O)OC(C)(C)C)CC(=O)c1cc(F)cnc1Cl)(C(C)C)C(C)C
InChIInChI=1S/C23H38ClFN2O4Si/c1-14(2)32(15(3)4,16(5)6)31-18(13-27-22(29)30-23(7,8)9)11-20(28)19-10-17(25)12-26-21(19)24/h10,12,14-16,18H,11,13H2,1-9H3,(H,27,29)/t18-/m1/s1
InChIKeyDPMHBOFTAJQKQC-GOSISDBHSA-N
XLogP6.53
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.10
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-(2-chloro-5-fluoro-3-pyridinyl)-4-oxo-2-tri(propan-2-yl)silyloxybutyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-(2-chloro-5-fluoro-3-pyridinyl)-4-oxo-2-tri(propan-2-yl)silyloxybutyl]carbamate (CID 158143782) is tert-butyl N-[(2R)-4-(2-chloro-5-fluoro-3-pyridinyl)-4-oxo-2-tri(propan-2-yl)silyloxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-(2-chloro-5-fluoro-3-pyridinyl)-4-oxo-2-tri(propan-2-yl)silyloxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-(2-chloro-5-fluoro-3-pyridinyl)-4-oxo-2-tri(propan-2-yl)silyloxybutyl]carbamate is CC(C)[Si](O[C@@H](CNC(=O)OC(C)(C)C)CC(=O)c1cc(F)cnc1Cl)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2R)-4-(2-chloro-5-fluoro-3-pyridinyl)-4-oxo-2-tri(propan-2-yl)silyloxybutyl]carbamate?
The InChIKey is DPMHBOFTAJQKQC-GOSISDBHSA-N. The full InChI is InChI=1S/C23H38ClFN2O4Si/c1-14(2)32(15(3)4,16(5)6)31-18(13-27-22(29)30-23(7,8)9)11-20(28)19-10-17(25)12-26-21(19)24/h10,12,14-16,18H,11,13H2,1-9H3,(H,27,29)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-(2-chloro-5-fluoro-3-pyridinyl)-4-oxo-2-tri(propan-2-yl)silyloxybutyl]carbamate?
tert-butyl N-[(2R)-4-(2-chloro-5-fluoro-3-pyridinyl)-4-oxo-2-tri(propan-2-yl)silyloxybutyl]carbamate has a molecular weight of 489.10 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-(2-chloro-5-fluoro-3-pyridinyl)-4-oxo-2-tri(propan-2-yl)silyloxybutyl]carbamate is sourced from PubChem (CID 158143782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).