tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C24H26N2O3 — CID 143190861

IUPACtert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C24H26N2O3/c1-24(2,3)29-23(28)26-17-7-10-21(26)22(27)25-20-15-13-19(14-16-20)12-11-18-8-5-4-6-9-18/h4-6,8-9,13-16,21H,7,10,17H2,1-3H3,(H,25,27)/t21-/m1/s1
InChIKeyDEAKQBWWDZECHP-OAQYLSRUSA-N
MW390.48 g/mol
LogP4.42
Rot. Bonds2

About tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 143190861) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID143190861
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Nametert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C24H26N2O3/c1-24(2,3)29-23(28)26-17-7-10-21(26)22(27)25-20-15-13-19(14-16-20)12-11-18-8-5-4-6-9-18/h4-6,8-9,13-16,21H,7,10,17H2,1-3H3,(H,25,27)/t21-/m1/s1
InChIKeyDEAKQBWWDZECHP-OAQYLSRUSA-N
XLogP4.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
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tert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
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CID 59266651
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
tert-butyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 11937062
tert-butyl (2R)-2-[(4-carbamoylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 8023967
tert-butyl (2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 172641100

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 143190861) is tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DEAKQBWWDZECHP-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-24(2,3)29-23(28)26-17-7-10-21(26)22(27)25-20-15-13-19(14-16-20)12-11-18-8-5-4-6-9-18/h4-6,8-9,13-16,21H,7,10,17H2,1-3H3,(H,25,27)/t21-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143190861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).