tert-butyl (2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate

C26H32F2N2O3 — CID 165139028

IUPACtert-butyl (2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)c2ccccc2)cc1F
InChIInChI=1S/C26H32F2N2O3/c1-16(2)20-12-11-18(13-21(20)28)23(17-9-7-6-8-10-17)29-24(31)22-14-19(27)15-30(22)25(32)33-26(3,4)5/h6-13,16,19,22-23H,14-15H2,1-5H3,(H,29,31)/t19-,22+,23+/m1/s1
InChIKeyPBVWMHHQSBASRQ-OIBXWCBGSA-N
MW458.55 g/mol
LogP5.50
Rot. Bonds5

About tert-butyl (2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 165139028) has the molecular formula C26H32F2N2O3 and a molecular weight of 458.55 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID165139028
Molecular FormulaC26H32F2N2O3
Molecular Weight458.55 g/mol
Exact Mass458.24
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)c2ccccc2)cc1F
InChIInChI=1S/C26H32F2N2O3/c1-16(2)20-12-11-18(13-21(20)28)23(17-9-7-6-8-10-17)29-24(31)22-14-19(27)15-30(22)25(32)33-26(3,4)5/h6-13,16,19,22-23H,14-15H2,1-5H3,(H,29,31)/t19-,22+,23+/m1/s1
InChIKeyPBVWMHHQSBASRQ-OIBXWCBGSA-N
XLogP5.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 165139028) is tert-butyl (2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)c2ccccc2)cc1F.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is PBVWMHHQSBASRQ-OIBXWCBGSA-N. The full InChI is InChI=1S/C26H32F2N2O3/c1-16(2)20-12-11-18(13-21(20)28)23(17-9-7-6-8-10-17)29-24(31)22-14-19(27)15-30(22)25(32)33-26(3,4)5/h6-13,16,19,22-23H,14-15H2,1-5H3,(H,29,31)/t19-,22+,23+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 458.55 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 165139028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).