1-tert-butyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)urea

C12H23N3O — CID 115585906

IUPAC1-tert-butyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)urea
SMILESCC(C)(C)NC(=O)NC1CCN2CCCC12
InChIInChI=1S/C12H23N3O/c1-12(2,3)14-11(16)13-9-6-8-15-7-4-5-10(9)15/h9-10H,4-8H2,1-3H3,(H2,13,14,16)
InChIKeyAHFWOCMGPBBDFY-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.32
Rot. Bonds1

About 1-tert-butyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)urea

1-tert-butyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)urea (PubChem CID 115585906) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)urea
PubChem CID115585906
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name1-tert-butyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)urea
SMILESCC(C)(C)NC(=O)NC1CCN2CCCC12
InChIInChI=1S/C12H23N3O/c1-12(2,3)14-11(16)13-9-6-8-15-7-4-5-10(9)15/h9-10H,4-8H2,1-3H3,(H2,13,14,16)
InChIKeyAHFWOCMGPBBDFY-UHFFFAOYSA-N
XLogP1.32
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]acetamide
CID 102583722
N-(1,5-Dimethylpyrrolidin-3-yl)pyrrolidine-1-carboxamide
CID 53424206
(3aR,6aR)-N-(2-methylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxamide
CID 97377198
(3aR,6aS)-N,N-dimethyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
CID 97378534
Hexahydro-3h-pyrrolo[1,2-c]imidazol-3-one
CID 14358391
1-Acetamidopyrrolizidine
CID 60769230
(6S,7aS)-2-(3-aminopropyl)-6-fluoro-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 176916773
(7aS)-2-(3-aminopropyl)-6-fluoro-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 176916818
1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-(2,2,2-trifluoroethyl)urea
CID 113224215
4-Cyclohexyl-1,3-dimethyl-1,3,4,6,3a,6a-hexahydro-1,3,4,6-tetraazapentalene-2, 5-dione
CID 3474471
(1R,6S)-N-cyclopentyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 56704458
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 71868520

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)urea?
The IUPAC name of 1-tert-butyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)urea (CID 115585906) is 1-tert-butyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)urea is CC(C)(C)NC(=O)NC1CCN2CCCC12.
What is the InChIKey of 1-tert-butyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)urea?
The InChIKey is AHFWOCMGPBBDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-12(2,3)14-11(16)13-9-6-8-15-7-4-5-10(9)15/h9-10H,4-8H2,1-3H3,(H2,13,14,16).
What are the key properties of 1-tert-butyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)urea?
1-tert-butyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)urea has a molecular weight of 225.34 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)urea is sourced from PubChem (CID 115585906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).