tert-butyl (2S)-2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C18H24N2O4 — CID 2379400

IUPACtert-butyl (2S)-2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H24N2O4/c1-12(21)13-7-9-14(10-8-13)19-16(22)15-6-5-11-20(15)17(23)24-18(2,3)4/h7-10,15H,5-6,11H2,1-4H3,(H,19,22)/t15-/m0/s1
InChIKeyXGAYVJIMUWJAQA-HNNXBMFYSA-N
MW332.40 g/mol
LogP3.23
Rot. Bonds3

About tert-butyl (2S)-2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 2379400) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID2379400
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametert-butyl (2S)-2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H24N2O4/c1-12(21)13-7-9-14(10-8-13)19-16(22)15-6-5-11-20(15)17(23)24-18(2,3)4/h7-10,15H,5-6,11H2,1-4H3,(H,19,22)/t15-/m0/s1
InChIKeyXGAYVJIMUWJAQA-HNNXBMFYSA-N
XLogP3.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 2379400) is tert-butyl (2S)-2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate is CC(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XGAYVJIMUWJAQA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-12(21)13-7-9-14(10-8-13)19-16(22)15-6-5-11-20(15)17(23)24-18(2,3)4/h7-10,15H,5-6,11H2,1-4H3,(H,19,22)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 2379400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).