tert-butyl 3-[[(4-ethylbenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate

C19H28N2O4 — CID 119038070

IUPACtert-butyl 3-[[(4-ethylbenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCCc1ccc(C(=O)NCC2CN(C(=O)OC(C)(C)C)CC2O)cc1
InChIInChI=1S/C19H28N2O4/c1-5-13-6-8-14(9-7-13)17(23)20-10-15-11-21(12-16(15)22)18(24)25-19(2,3)4/h6-9,15-16,22H,5,10-12H2,1-4H3,(H,20,23)
InChIKeyDJHCDMIMJHUYFU-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.21
Rot. Bonds4

About tert-butyl 3-[[(4-ethylbenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl 3-[[(4-ethylbenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 119038070) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is tert-butyl 3-[[(4-ethylbenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(4-ethylbenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID119038070
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nametert-butyl 3-[[(4-ethylbenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCCc1ccc(C(=O)NCC2CN(C(=O)OC(C)(C)C)CC2O)cc1
InChIInChI=1S/C19H28N2O4/c1-5-13-6-8-14(9-7-13)17(23)20-10-15-11-21(12-16(15)22)18(24)25-19(2,3)4/h6-9,15-16,22H,5,10-12H2,1-4H3,(H,20,23)
InChIKeyDJHCDMIMJHUYFU-UHFFFAOYSA-N
XLogP2.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(4-ethylbenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(4-ethylbenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate (CID 119038070) is tert-butyl 3-[[(4-ethylbenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(4-ethylbenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(4-ethylbenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate is CCc1ccc(C(=O)NCC2CN(C(=O)OC(C)(C)C)CC2O)cc1.
What is the InChIKey of tert-butyl 3-[[(4-ethylbenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is DJHCDMIMJHUYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-5-13-6-8-14(9-7-13)17(23)20-10-15-11-21(12-16(15)22)18(24)25-19(2,3)4/h6-9,15-16,22H,5,10-12H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl 3-[[(4-ethylbenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl 3-[[(4-ethylbenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(4-ethylbenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 119038070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).