1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2,2-dimethylspiro[3.3]heptan-6-yl)urea

C18H31N3O2 — CID 166343057

IUPAC1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2,2-dimethylspiro[3.3]heptan-6-yl)urea
SMILESCC1(C)CC2(CC(NC(=O)NC3CC(=O)N(C(C)(C)C)C3)C2)C1
InChIInChI=1S/C18H31N3O2/c1-16(2,3)21-9-12(6-14(21)22)19-15(23)20-13-7-18(8-13)10-17(4,5)11-18/h12-13H,6-11H2,1-5H3,(H2,19,20,23)
InChIKeyBCPTZZDQFPAHRT-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.65
Rot. Bonds2

About 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2,2-dimethylspiro[3.3]heptan-6-yl)urea

1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2,2-dimethylspiro[3.3]heptan-6-yl)urea (PubChem CID 166343057) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2,2-dimethylspiro[3.3]heptan-6-yl)urea.

Molecular Properties

Compound Name1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2,2-dimethylspiro[3.3]heptan-6-yl)urea
PubChem CID166343057
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2,2-dimethylspiro[3.3]heptan-6-yl)urea
SMILESCC1(C)CC2(CC(NC(=O)NC3CC(=O)N(C(C)(C)C)C3)C2)C1
InChIInChI=1S/C18H31N3O2/c1-16(2,3)21-9-12(6-14(21)22)19-15(23)20-13-7-18(8-13)10-17(4,5)11-18/h12-13H,6-11H2,1-5H3,(H2,19,20,23)
InChIKeyBCPTZZDQFPAHRT-UHFFFAOYSA-N
XLogP2.65
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-cyclohexylurea
CID 110749319
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2-chloroethyl)urea
CID 108876104
N-(1-tert-butyl-5-oxopyrrolidin-3-yl)-2-(methylamino)acetamide
CID 83632195
4-amino-N-(1-tert-butyl-5-oxopyrrolidin-3-yl)butanamide
CID 119343413
1-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea
CID 97006096
4-amino-N-(1-tert-butyl-5-oxopyrrolidin-3-yl)butanamide;hydrochloride
CID 119343412
1-(4-amino-3-chlorophenyl)-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)urea
CID 108876118
1-(2-amino-5-methylphenyl)-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)urea
CID 108876310
N-(1-tert-butyl-5-oxopyrrolidin-3-yl)pentanamide
CID 110736860
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dichlorophenyl)urea
CID 108876025
2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]-4-methylpentanoic acid
CID 108876082
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 108876341

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2,2-dimethylspiro[3.3]heptan-6-yl)urea?
The IUPAC name of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2,2-dimethylspiro[3.3]heptan-6-yl)urea (CID 166343057) is 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2,2-dimethylspiro[3.3]heptan-6-yl)urea.
What is the SMILES notation for 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2,2-dimethylspiro[3.3]heptan-6-yl)urea?
The canonical SMILES for 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2,2-dimethylspiro[3.3]heptan-6-yl)urea is CC1(C)CC2(CC(NC(=O)NC3CC(=O)N(C(C)(C)C)C3)C2)C1.
What is the InChIKey of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2,2-dimethylspiro[3.3]heptan-6-yl)urea?
The InChIKey is BCPTZZDQFPAHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-16(2,3)21-9-12(6-14(21)22)19-15(23)20-13-7-18(8-13)10-17(4,5)11-18/h12-13H,6-11H2,1-5H3,(H2,19,20,23).
What are the key properties of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2,2-dimethylspiro[3.3]heptan-6-yl)urea?
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2,2-dimethylspiro[3.3]heptan-6-yl)urea has a molecular weight of 321.47 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2,2-dimethylspiro[3.3]heptan-6-yl)urea is sourced from PubChem (CID 166343057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).