1-(1-acetylpyrrolidin-3-yl)-3-tert-butylurea

C11H21N3O2 — CID 53016517

IUPAC1-(1-acetylpyrrolidin-3-yl)-3-tert-butylurea
SMILESCC(=O)N1CCC(NC(=O)NC(C)(C)C)C1
InChIInChI=1S/C11H21N3O2/c1-8(15)14-6-5-9(7-14)12-10(16)13-11(2,3)4/h9H,5-7H2,1-4H3,(H2,12,13,16)
InChIKeyNGQGVDHHSQAVRX-UHFFFAOYSA-N
MW227.31 g/mol
LogP0.70
Rot. Bonds1

About 1-(1-acetylpyrrolidin-3-yl)-3-tert-butylurea

1-(1-acetylpyrrolidin-3-yl)-3-tert-butylurea (PubChem CID 53016517) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-(1-acetylpyrrolidin-3-yl)-3-tert-butylurea.

Molecular Properties

Compound Name1-(1-acetylpyrrolidin-3-yl)-3-tert-butylurea
PubChem CID53016517
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name1-(1-acetylpyrrolidin-3-yl)-3-tert-butylurea
SMILESCC(=O)N1CCC(NC(=O)NC(C)(C)C)C1
InChIInChI=1S/C11H21N3O2/c1-8(15)14-6-5-9(7-14)12-10(16)13-11(2,3)4/h9H,5-7H2,1-4H3,(H2,12,13,16)
InChIKeyNGQGVDHHSQAVRX-UHFFFAOYSA-N
XLogP0.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpyrrolidin-3-yl)-3-tert-butylurea?
The IUPAC name of 1-(1-acetylpyrrolidin-3-yl)-3-tert-butylurea (CID 53016517) is 1-(1-acetylpyrrolidin-3-yl)-3-tert-butylurea.
What is the SMILES notation for 1-(1-acetylpyrrolidin-3-yl)-3-tert-butylurea?
The canonical SMILES for 1-(1-acetylpyrrolidin-3-yl)-3-tert-butylurea is CC(=O)N1CCC(NC(=O)NC(C)(C)C)C1.
What is the InChIKey of 1-(1-acetylpyrrolidin-3-yl)-3-tert-butylurea?
The InChIKey is NGQGVDHHSQAVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-8(15)14-6-5-9(7-14)12-10(16)13-11(2,3)4/h9H,5-7H2,1-4H3,(H2,12,13,16).
What are the key properties of 1-(1-acetylpyrrolidin-3-yl)-3-tert-butylurea?
1-(1-acetylpyrrolidin-3-yl)-3-tert-butylurea has a molecular weight of 227.31 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpyrrolidin-3-yl)-3-tert-butylurea is sourced from PubChem (CID 53016517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).