tert-butyl (2S)-2-[1-(3,4-dichlorophenyl)ethyl-methylcarbamoyl]-4-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate

C29H34Cl2FN5O4 — CID 166347435

IUPACtert-butyl (2S)-2-[1-(3,4-dichlorophenyl)ethyl-methylcarbamoyl]-4-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate
SMILESCCOc1ccc(-c2cn(C3C[C@@H](C(=O)N(C)C(C)c4ccc(Cl)c(Cl)c4)N(C(=O)OC(C)(C)C)C3)nn2)cc1F
InChIInChI=1S/C29H34Cl2FN5O4/c1-7-40-26-11-9-19(13-23(26)32)24-16-37(34-33-24)20-14-25(36(15-20)28(39)41-29(3,4)5)27(38)35(6)17(2)18-8-10-21(30)22(31)12-18/h8-13,16-17,20,25H,7,14-15H2,1-6H3/t17?,20?,25-/m0/s1
InChIKeyODBMMPARUDRKFT-ZPZJFZDTSA-N
MW606.53 g/mol
LogP6.56
Rot. Bonds7

About tert-butyl (2S)-2-[1-(3,4-dichlorophenyl)ethyl-methylcarbamoyl]-4-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[1-(3,4-dichlorophenyl)ethyl-methylcarbamoyl]-4-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 166347435) has the molecular formula C29H34Cl2FN5O4 and a molecular weight of 606.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[1-(3,4-dichlorophenyl)ethyl-methylcarbamoyl]-4-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[1-(3,4-dichlorophenyl)ethyl-methylcarbamoyl]-4-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID166347435
Molecular FormulaC29H34Cl2FN5O4
Molecular Weight606.53 g/mol
Exact Mass605.20
IUPAC Nametert-butyl (2S)-2-[1-(3,4-dichlorophenyl)ethyl-methylcarbamoyl]-4-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate
SMILESCCOc1ccc(-c2cn(C3C[C@@H](C(=O)N(C)C(C)c4ccc(Cl)c(Cl)c4)N(C(=O)OC(C)(C)C)C3)nn2)cc1F
InChIInChI=1S/C29H34Cl2FN5O4/c1-7-40-26-11-9-19(13-23(26)32)24-16-37(34-33-24)20-14-25(36(15-20)28(39)41-29(3,4)5)27(38)35(6)17(2)18-8-10-21(30)22(31)12-18/h8-13,16-17,20,25H,7,14-15H2,1-6H3/t17?,20?,25-/m0/s1
InChIKeyODBMMPARUDRKFT-ZPZJFZDTSA-N
XLogP6.56
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.53
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[1-(3,4-dichlorophenyl)ethyl-methylcarbamoyl]-4-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[1-(3,4-dichlorophenyl)ethyl-methylcarbamoyl]-4-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate (CID 166347435) is tert-butyl (2S)-2-[1-(3,4-dichlorophenyl)ethyl-methylcarbamoyl]-4-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[1-(3,4-dichlorophenyl)ethyl-methylcarbamoyl]-4-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[1-(3,4-dichlorophenyl)ethyl-methylcarbamoyl]-4-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate is CCOc1ccc(-c2cn(C3C[C@@H](C(=O)N(C)C(C)c4ccc(Cl)c(Cl)c4)N(C(=O)OC(C)(C)C)C3)nn2)cc1F.
What is the InChIKey of tert-butyl (2S)-2-[1-(3,4-dichlorophenyl)ethyl-methylcarbamoyl]-4-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is ODBMMPARUDRKFT-ZPZJFZDTSA-N. The full InChI is InChI=1S/C29H34Cl2FN5O4/c1-7-40-26-11-9-19(13-23(26)32)24-16-37(34-33-24)20-14-25(36(15-20)28(39)41-29(3,4)5)27(38)35(6)17(2)18-8-10-21(30)22(31)12-18/h8-13,16-17,20,25H,7,14-15H2,1-6H3/t17?,20?,25-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[1-(3,4-dichlorophenyl)ethyl-methylcarbamoyl]-4-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[1-(3,4-dichlorophenyl)ethyl-methylcarbamoyl]-4-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 606.53 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[1-(3,4-dichlorophenyl)ethyl-methylcarbamoyl]-4-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166347435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).