tert-butyl (2S,4R)-2-[[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate

C26H31F3N2O3 — CID 165140192

IUPACtert-butyl (2S,4R)-2-[[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)c1c(F)cc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)c2ccccc2)cc1F
InChIInChI=1S/C26H31F3N2O3/c1-15(2)22-19(28)11-17(12-20(22)29)23(16-9-7-6-8-10-16)30-24(32)21-13-18(27)14-31(21)25(33)34-26(3,4)5/h6-12,15,18,21,23H,13-14H2,1-5H3,(H,30,32)/t18-,21+,23+/m1/s1
InChIKeyQXHSNENVLMFOKM-JZWVFAODSA-N
MW476.54 g/mol
LogP5.64
Rot. Bonds5

About tert-butyl (2S,4R)-2-[[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 165140192) has the molecular formula C26H31F3N2O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID165140192
Molecular FormulaC26H31F3N2O3
Molecular Weight476.54 g/mol
Exact Mass476.23
IUPAC Nametert-butyl (2S,4R)-2-[[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)c1c(F)cc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)c2ccccc2)cc1F
InChIInChI=1S/C26H31F3N2O3/c1-15(2)22-19(28)11-17(12-20(22)29)23(16-9-7-6-8-10-16)30-24(32)21-13-18(27)14-31(21)25(33)34-26(3,4)5/h6-12,15,18,21,23H,13-14H2,1-5H3,(H,30,32)/t18-,21+,23+/m1/s1
InChIKeyQXHSNENVLMFOKM-JZWVFAODSA-N
XLogP5.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.64
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)-2-[[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 165140192) is tert-butyl (2S,4R)-2-[[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)c1c(F)cc([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)-2-[[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is QXHSNENVLMFOKM-JZWVFAODSA-N. The full InChI is InChI=1S/C26H31F3N2O3/c1-15(2)22-19(28)11-17(12-20(22)29)23(16-9-7-6-8-10-16)30-24(32)21-13-18(27)14-31(21)25(33)34-26(3,4)5/h6-12,15,18,21,23H,13-14H2,1-5H3,(H,30,32)/t18-,21+,23+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 476.54 g/mol, XLogP of 5.64, 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)-2-[[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 165140192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).