tert-butyl (2S)-2-(N-(3-chloro-4-fluorophenyl)-4-ethoxycarbonylanilino)pyrrolidine-1-carboxylate

C24H28ClFN2O4 — CID 69180646

IUPACtert-butyl (2S)-2-(N-(3-chloro-4-fluorophenyl)-4-ethoxycarbonylanilino)pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1ccc(N(c2ccc(F)c(Cl)c2)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H28ClFN2O4/c1-5-31-22(29)16-8-10-17(11-9-16)28(18-12-13-20(26)19(25)15-18)21-7-6-14-27(21)23(30)32-24(2,3)4/h8-13,15,21H,5-7,14H2,1-4H3/t21-/m1/s1
InChIKeyQMCSXORXZQHPTG-OAQYLSRUSA-N
MW462.95 g/mol
LogP6.15
Rot. Bonds5

About tert-butyl (2S)-2-(N-(3-chloro-4-fluorophenyl)-4-ethoxycarbonylanilino)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(N-(3-chloro-4-fluorophenyl)-4-ethoxycarbonylanilino)pyrrolidine-1-carboxylate (PubChem CID 69180646) has the molecular formula C24H28ClFN2O4 and a molecular weight of 462.95 g/mol. Its IUPAC name is tert-butyl (2S)-2-(N-(3-chloro-4-fluorophenyl)-4-ethoxycarbonylanilino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(N-(3-chloro-4-fluorophenyl)-4-ethoxycarbonylanilino)pyrrolidine-1-carboxylate
PubChem CID69180646
Molecular FormulaC24H28ClFN2O4
Molecular Weight462.95 g/mol
Exact Mass462.17
IUPAC Nametert-butyl (2S)-2-(N-(3-chloro-4-fluorophenyl)-4-ethoxycarbonylanilino)pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1ccc(N(c2ccc(F)c(Cl)c2)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H28ClFN2O4/c1-5-31-22(29)16-8-10-17(11-9-16)28(18-12-13-20(26)19(25)15-18)21-7-6-14-27(21)23(30)32-24(2,3)4/h8-13,15,21H,5-7,14H2,1-4H3/t21-/m1/s1
InChIKeyQMCSXORXZQHPTG-OAQYLSRUSA-N
XLogP6.15
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.95
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(N-(3-chloro-4-fluorophenyl)-4-ethoxycarbonylanilino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(N-(3-chloro-4-fluorophenyl)-4-ethoxycarbonylanilino)pyrrolidine-1-carboxylate (CID 69180646) is tert-butyl (2S)-2-(N-(3-chloro-4-fluorophenyl)-4-ethoxycarbonylanilino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(N-(3-chloro-4-fluorophenyl)-4-ethoxycarbonylanilino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(N-(3-chloro-4-fluorophenyl)-4-ethoxycarbonylanilino)pyrrolidine-1-carboxylate is CCOC(=O)c1ccc(N(c2ccc(F)c(Cl)c2)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-(N-(3-chloro-4-fluorophenyl)-4-ethoxycarbonylanilino)pyrrolidine-1-carboxylate?
The InChIKey is QMCSXORXZQHPTG-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28ClFN2O4/c1-5-31-22(29)16-8-10-17(11-9-16)28(18-12-13-20(26)19(25)15-18)21-7-6-14-27(21)23(30)32-24(2,3)4/h8-13,15,21H,5-7,14H2,1-4H3/t21-/m1/s1.
What are the key properties of tert-butyl (2S)-2-(N-(3-chloro-4-fluorophenyl)-4-ethoxycarbonylanilino)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(N-(3-chloro-4-fluorophenyl)-4-ethoxycarbonylanilino)pyrrolidine-1-carboxylate has a molecular weight of 462.95 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(N-(3-chloro-4-fluorophenyl)-4-ethoxycarbonylanilino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 69180646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).