tert-butyl (3S,4S)-3-fluoro-4-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate

C22H25FN2O3 — CID 122598145

IUPACtert-butyl (3S,4S)-3-fluoro-4-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](F)C1
InChIInChI=1S/C22H25FN2O3/c1-22(2,3)28-21(27)25-13-18(23)19(14-25)24-20(26)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,18-19H,13-14H2,1-3H3,(H,24,26)/t18-,19-/m0/s1
InChIKeyFIGZLAVGRONYRW-OALUTQOASA-N
MW384.45 g/mol
LogP4.04
Rot. Bonds3

About tert-butyl (3S,4S)-3-fluoro-4-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-fluoro-4-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate (PubChem CID 122598145) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-fluoro-4-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-fluoro-4-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate
PubChem CID122598145
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Nametert-butyl (3S,4S)-3-fluoro-4-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](F)C1
InChIInChI=1S/C22H25FN2O3/c1-22(2,3)28-21(27)25-13-18(23)19(14-25)24-20(26)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,18-19H,13-14H2,1-3H3,(H,24,26)/t18-,19-/m0/s1
InChIKeyFIGZLAVGRONYRW-OALUTQOASA-N
XLogP4.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate (CID 122598145) is tert-butyl (3S,4S)-3-fluoro-4-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-fluoro-4-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-fluoro-4-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-fluoro-4-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is FIGZLAVGRONYRW-OALUTQOASA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-22(2,3)28-21(27)25-13-18(23)19(14-25)24-20(26)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,18-19H,13-14H2,1-3H3,(H,24,26)/t18-,19-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-fluoro-4-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-fluoro-4-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 384.45 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-fluoro-4-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122598145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).