(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(1H-pyrrol-3-yl)methanone

C14H21N3O — CID 131684068

IUPAC(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(1H-pyrrol-3-yl)methanone
SMILESCC(C)N1CC2CCC(C1)N2C(=O)c1cc[nH]c1
InChIInChI=1S/C14H21N3O/c1-10(2)16-8-12-3-4-13(9-16)17(12)14(18)11-5-6-15-7-11/h5-7,10,12-13,15H,3-4,8-9H2,1-2H3
InChIKeyDWQYAPOQIBDGSO-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.71
Rot. Bonds2

About (3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(1H-pyrrol-3-yl)methanone

(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(1H-pyrrol-3-yl)methanone (PubChem CID 131684068) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(1H-pyrrol-3-yl)methanone
PubChem CID131684068
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(1H-pyrrol-3-yl)methanone
SMILESCC(C)N1CC2CCC(C1)N2C(=O)c1cc[nH]c1
InChIInChI=1S/C14H21N3O/c1-10(2)16-8-12-3-4-13(9-16)17(12)14(18)11-5-6-15-7-11/h5-7,10,12-13,15H,3-4,8-9H2,1-2H3
InChIKeyDWQYAPOQIBDGSO-UHFFFAOYSA-N
XLogP1.71
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(1H-pyrrol-3-yl)methanone?
The IUPAC name of (3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(1H-pyrrol-3-yl)methanone (CID 131684068) is (3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(1H-pyrrol-3-yl)methanone.
What is the SMILES notation for (3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(1H-pyrrol-3-yl)methanone?
The canonical SMILES for (3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(1H-pyrrol-3-yl)methanone is CC(C)N1CC2CCC(C1)N2C(=O)c1cc[nH]c1.
What is the InChIKey of (3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(1H-pyrrol-3-yl)methanone?
The InChIKey is DWQYAPOQIBDGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10(2)16-8-12-3-4-13(9-16)17(12)14(18)11-5-6-15-7-11/h5-7,10,12-13,15H,3-4,8-9H2,1-2H3.
What are the key properties of (3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(1H-pyrrol-3-yl)methanone?
(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(1H-pyrrol-3-yl)methanone has a molecular weight of 247.34 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 131684068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).