1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-tert-butylurea

C16H23N3O2 — CID 108876426

IUPAC1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NC1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C16H23N3O2/c1-16(2,3)18-15(21)17-13-9-14(20)19(11-13)10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,17,18,21)
InChIKeyMBBVGFWOCMVKLP-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.89
Rot. Bonds3

About 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-tert-butylurea

1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-tert-butylurea (PubChem CID 108876426) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-tert-butylurea.

Molecular Properties

Compound Name1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-tert-butylurea
PubChem CID108876426
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NC1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C16H23N3O2/c1-16(2,3)18-15(21)17-13-9-14(20)19(11-13)10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,17,18,21)
InChIKeyMBBVGFWOCMVKLP-UHFFFAOYSA-N
XLogP1.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea
CID 45238724
1-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-3-(1-methylpiperidin-4-yl)urea
CID 95598501
N-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)carbamoylamino]phenyl]acetamide
CID 108876378
1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-[1-(4-ethylphenyl)ethyl]urea
CID 108876454
1-(4-acetylphenyl)-3-(1-benzyl-5-oxopyrrolidin-3-yl)urea
CID 108876474
1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(2,6-difluorophenyl)urea
CID 108876524
1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(2-bromophenyl)urea
CID 108876636
1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-phenylbutyl)urea
CID 108876718
2-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)carbamoylamino]phenyl]acetic acid
CID 108876522
methyl 2-[(1-benzyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzoate
CID 108876461
N-(1-benzyl-5-oxopyrrolidin-3-yl)thiomorpholine-4-carboxamide
CID 56826197
3-(1-benzyl-5-oxopyrrolidin-3-yl)-1,1-dipropylurea
CID 108876584

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-tert-butylurea?
The IUPAC name of 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-tert-butylurea (CID 108876426) is 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-tert-butylurea.
What is the SMILES notation for 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-tert-butylurea?
The canonical SMILES for 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-tert-butylurea is CC(C)(C)NC(=O)NC1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-tert-butylurea?
The InChIKey is MBBVGFWOCMVKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-16(2,3)18-15(21)17-13-9-14(20)19(11-13)10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-tert-butylurea?
1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-tert-butylurea has a molecular weight of 289.38 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-tert-butylurea is sourced from PubChem (CID 108876426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).