tert-butyl 3-[[[2-oxo-2-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate

C16H25N3O3 — CID 71630213

IUPACtert-butyl 3-[[[2-oxo-2-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCC(=O)c2ccc[nH]2)C1
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-8-6-12(11-19)9-17-10-14(20)13-5-4-7-18-13/h4-5,7,12,17-18H,6,8-11H2,1-3H3
InChIKeyRIULAXQHBAQVIW-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.04
Rot. Bonds5

About tert-butyl 3-[[[2-oxo-2-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[[2-oxo-2-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 71630213) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 3-[[[2-oxo-2-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[2-oxo-2-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID71630213
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl 3-[[[2-oxo-2-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCC(=O)c2ccc[nH]2)C1
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-8-6-12(11-19)9-17-10-14(20)13-5-4-7-18-13/h4-5,7,12,17-18H,6,8-11H2,1-3H3
InChIKeyRIULAXQHBAQVIW-UHFFFAOYSA-N
XLogP2.04
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[2-oxo-2-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[2-oxo-2-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate (CID 71630213) is tert-butyl 3-[[[2-oxo-2-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[2-oxo-2-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[2-oxo-2-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNCC(=O)c2ccc[nH]2)C1.
What is the InChIKey of tert-butyl 3-[[[2-oxo-2-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is RIULAXQHBAQVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-8-6-12(11-19)9-17-10-14(20)13-5-4-7-18-13/h4-5,7,12,17-18H,6,8-11H2,1-3H3.
What are the key properties of tert-butyl 3-[[[2-oxo-2-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[[2-oxo-2-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[2-oxo-2-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71630213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).