tert-butyl N-[2-(4-amino-2-methyl-5-oxo-1-phenylpyrazolidin-3-yl)ethyl]carbamate

C17H26N4O3 — CID 140781538

IUPACtert-butyl N-[2-(4-amino-2-methyl-5-oxo-1-phenylpyrazolidin-3-yl)ethyl]carbamate
SMILESCN1C(CCNC(=O)OC(C)(C)C)C(N)C(=O)N1c1ccccc1
InChIInChI=1S/C17H26N4O3/c1-17(2,3)24-16(23)19-11-10-13-14(18)15(22)21(20(13)4)12-8-6-5-7-9-12/h5-9,13-14H,10-11,18H2,1-4H3,(H,19,23)
InChIKeyAUBOCCPOJTTZQB-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.49
Rot. Bonds4

About tert-butyl N-[2-(4-amino-2-methyl-5-oxo-1-phenylpyrazolidin-3-yl)ethyl]carbamate

tert-butyl N-[2-(4-amino-2-methyl-5-oxo-1-phenylpyrazolidin-3-yl)ethyl]carbamate (PubChem CID 140781538) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl N-[2-(4-amino-2-methyl-5-oxo-1-phenylpyrazolidin-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-amino-2-methyl-5-oxo-1-phenylpyrazolidin-3-yl)ethyl]carbamate
PubChem CID140781538
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Nametert-butyl N-[2-(4-amino-2-methyl-5-oxo-1-phenylpyrazolidin-3-yl)ethyl]carbamate
SMILESCN1C(CCNC(=O)OC(C)(C)C)C(N)C(=O)N1c1ccccc1
InChIInChI=1S/C17H26N4O3/c1-17(2,3)24-16(23)19-11-10-13-14(18)15(22)21(20(13)4)12-8-6-5-7-9-12/h5-9,13-14H,10-11,18H2,1-4H3,(H,19,23)
InChIKeyAUBOCCPOJTTZQB-UHFFFAOYSA-N
XLogP1.49
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-amino-2-methyl-5-oxo-1-phenylpyrazolidin-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-amino-2-methyl-5-oxo-1-phenylpyrazolidin-3-yl)ethyl]carbamate (CID 140781538) is tert-butyl N-[2-(4-amino-2-methyl-5-oxo-1-phenylpyrazolidin-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-amino-2-methyl-5-oxo-1-phenylpyrazolidin-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-amino-2-methyl-5-oxo-1-phenylpyrazolidin-3-yl)ethyl]carbamate is CN1C(CCNC(=O)OC(C)(C)C)C(N)C(=O)N1c1ccccc1.
What is the InChIKey of tert-butyl N-[2-(4-amino-2-methyl-5-oxo-1-phenylpyrazolidin-3-yl)ethyl]carbamate?
The InChIKey is AUBOCCPOJTTZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-17(2,3)24-16(23)19-11-10-13-14(18)15(22)21(20(13)4)12-8-6-5-7-9-12/h5-9,13-14H,10-11,18H2,1-4H3,(H,19,23).
What are the key properties of tert-butyl N-[2-(4-amino-2-methyl-5-oxo-1-phenylpyrazolidin-3-yl)ethyl]carbamate?
tert-butyl N-[2-(4-amino-2-methyl-5-oxo-1-phenylpyrazolidin-3-yl)ethyl]carbamate has a molecular weight of 334.42 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-amino-2-methyl-5-oxo-1-phenylpyrazolidin-3-yl)ethyl]carbamate is sourced from PubChem (CID 140781538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).