tert-butyl (3S)-3-[4-fluoro-3-[(2-fluoro-4-isocyanophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate

C23H24F2N2O3 — CID 166496970

IUPACtert-butyl (3S)-3-[4-fluoro-3-[(2-fluoro-4-isocyanophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(OCc2cc([C@@H]3CCN(C(=O)OC(C)(C)C)C3)ccc2F)c(F)c1
InChIInChI=1S/C23H24F2N2O3/c1-23(2,3)30-22(28)27-10-9-16(13-27)15-5-7-19(24)17(11-15)14-29-21-8-6-18(26-4)12-20(21)25/h5-8,11-12,16H,9-10,13-14H2,1-3H3/t16-/m1/s1
InChIKeyUENKEVSAQRMKOZ-MRXNPFEDSA-N
MW414.45 g/mol
LogP5.82
Rot. Bonds4

About tert-butyl (3S)-3-[4-fluoro-3-[(2-fluoro-4-isocyanophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-fluoro-3-[(2-fluoro-4-isocyanophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 166496970) has the molecular formula C23H24F2N2O3 and a molecular weight of 414.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-fluoro-3-[(2-fluoro-4-isocyanophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-fluoro-3-[(2-fluoro-4-isocyanophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
PubChem CID166496970
Molecular FormulaC23H24F2N2O3
Molecular Weight414.45 g/mol
Exact Mass414.18
IUPAC Nametert-butyl (3S)-3-[4-fluoro-3-[(2-fluoro-4-isocyanophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(OCc2cc([C@@H]3CCN(C(=O)OC(C)(C)C)C3)ccc2F)c(F)c1
InChIInChI=1S/C23H24F2N2O3/c1-23(2,3)30-22(28)27-10-9-16(13-27)15-5-7-19(24)17(11-15)14-29-21-8-6-18(26-4)12-20(21)25/h5-8,11-12,16H,9-10,13-14H2,1-3H3/t16-/m1/s1
InChIKeyUENKEVSAQRMKOZ-MRXNPFEDSA-N
XLogP5.82
TPSA43.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.45
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate
CID 169498705
tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166496992
tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166114390
tert-butyl 4-[1-(2-fluoro-5-isocyanophenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 59178977
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 174955976
tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 11726110
tert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate
CID 58559209
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine
CID 167595754

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-fluoro-3-[(2-fluoro-4-isocyanophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-fluoro-3-[(2-fluoro-4-isocyanophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate (CID 166496970) is tert-butyl (3S)-3-[4-fluoro-3-[(2-fluoro-4-isocyanophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-fluoro-3-[(2-fluoro-4-isocyanophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-fluoro-3-[(2-fluoro-4-isocyanophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate is [C-]#[N+]c1ccc(OCc2cc([C@@H]3CCN(C(=O)OC(C)(C)C)C3)ccc2F)c(F)c1.
What is the InChIKey of tert-butyl (3S)-3-[4-fluoro-3-[(2-fluoro-4-isocyanophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is UENKEVSAQRMKOZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24F2N2O3/c1-23(2,3)30-22(28)27-10-9-16(13-27)15-5-7-19(24)17(11-15)14-29-21-8-6-18(26-4)12-20(21)25/h5-8,11-12,16H,9-10,13-14H2,1-3H3/t16-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[4-fluoro-3-[(2-fluoro-4-isocyanophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[4-fluoro-3-[(2-fluoro-4-isocyanophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 414.45 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-fluoro-3-[(2-fluoro-4-isocyanophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166496970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).