tert-butyl N-[(2S,5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(5-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]carbamate

C28H45FN2O4Si — CID 142588520

IUPACtert-butyl N-[(2S,5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(5-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]carbamate
SMILESCc1ccc(F)cc1[C@]12CC[C@H](C(C)(C)O[Si](C)(C)C(C)(C)C)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H45FN2O4Si/c1-18-12-13-19(29)16-20(18)28-15-14-22(27(8,9)35-36(10,11)26(5,6)7)31(28)23(32)21(17-28)30-24(33)34-25(2,3)4/h12-13,16,21-22H,14-15,17H2,1-11H3,(H,30,33)/t21-,22+,28+/m0/s1
InChIKeyDOUNKOMRUMIKGF-PFPZSTESSA-N
MW520.76 g/mol
LogP6.42
Rot. Bonds5

About tert-butyl N-[(2S,5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(5-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]carbamate

tert-butyl N-[(2S,5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(5-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]carbamate (PubChem CID 142588520) has the molecular formula C28H45FN2O4Si and a molecular weight of 520.76 g/mol. Its IUPAC name is tert-butyl N-[(2S,5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(5-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(5-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]carbamate
PubChem CID142588520
Molecular FormulaC28H45FN2O4Si
Molecular Weight520.76 g/mol
Exact Mass520.31
IUPAC Nametert-butyl N-[(2S,5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(5-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]carbamate
SMILESCc1ccc(F)cc1[C@]12CC[C@H](C(C)(C)O[Si](C)(C)C(C)(C)C)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H45FN2O4Si/c1-18-12-13-19(29)16-20(18)28-15-14-22(27(8,9)35-36(10,11)26(5,6)7)31(28)23(32)21(17-28)30-24(33)34-25(2,3)4/h12-13,16,21-22H,14-15,17H2,1-11H3,(H,30,33)/t21-,22+,28+/m0/s1
InChIKeyDOUNKOMRUMIKGF-PFPZSTESSA-N
XLogP6.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(5-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(5-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]carbamate (CID 142588520) is tert-butyl N-[(2S,5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(5-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(5-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(5-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]carbamate is Cc1ccc(F)cc1[C@]12CC[C@H](C(C)(C)O[Si](C)(C)C(C)(C)C)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-[(2S,5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(5-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]carbamate?
The InChIKey is DOUNKOMRUMIKGF-PFPZSTESSA-N. The full InChI is InChI=1S/C28H45FN2O4Si/c1-18-12-13-19(29)16-20(18)28-15-14-22(27(8,9)35-36(10,11)26(5,6)7)31(28)23(32)21(17-28)30-24(33)34-25(2,3)4/h12-13,16,21-22H,14-15,17H2,1-11H3,(H,30,33)/t21-,22+,28+/m0/s1.
What are the key properties of tert-butyl N-[(2S,5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(5-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]carbamate?
tert-butyl N-[(2S,5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(5-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]carbamate has a molecular weight of 520.76 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(5-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]carbamate is sourced from PubChem (CID 142588520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).