(4-tert-butylazepan-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride

C15H29ClN2O — CID 119787780

IUPAC(4-tert-butylazepan-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride
SMILESCC(C)(C)C1CCCN(C(=O)C2CCNC2)CC1.Cl
InChIInChI=1S/C15H28N2O.ClH/c1-15(2,3)13-5-4-9-17(10-7-13)14(18)12-6-8-16-11-12;/h12-13,16H,4-11H2,1-3H3;1H
InChIKeyFOGNUTRDBLFOED-UHFFFAOYSA-N
MW288.86 g/mol
LogP2.69
Rot. Bonds1

About (4-tert-butylazepan-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride

(4-tert-butylazepan-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride (PubChem CID 119787780) has the molecular formula C15H29ClN2O and a molecular weight of 288.86 g/mol. Its IUPAC name is (4-tert-butylazepan-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride.

Molecular Properties

Compound Name(4-tert-butylazepan-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride
PubChem CID119787780
Molecular FormulaC15H29ClN2O
Molecular Weight288.86 g/mol
Exact Mass288.20
IUPAC Name(4-tert-butylazepan-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride
SMILESCC(C)(C)C1CCCN(C(=O)C2CCNC2)CC1.Cl
InChIInChI=1S/C15H28N2O.ClH/c1-15(2,3)13-5-4-9-17(10-7-13)14(18)12-6-8-16-11-12;/h12-13,16H,4-11H2,1-3H3;1H
InChIKeyFOGNUTRDBLFOED-UHFFFAOYSA-N
XLogP2.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.86
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-tert-butylpiperidin-1-yl)-piperidin-4-ylmethanone;hydrochloride
CID 119311368
pyrrolidin-1-yl(pyrrolidin-3-yl)methanone;hydrochloride
CID 67294247
(3-tert-butylazetidin-1-yl)-[(3S)-pyrrolidin-3-yl]methanone
CID 164785278
(4-methylpiperidin-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride
CID 75419424
(4-tert-butylazepan-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride
CID 119326041
[(3S)-pyrrolidin-3-yl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 94916279
(4,4-dimethylazepan-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride
CID 119803734
pyrrolidin-3-yl-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 121201194
[(3R)-3-aminopiperidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 131163040
(4-methylpiperazin-1-yl)-[(3R)-pyrrolidin-3-yl]methanone
CID 94915356
(4-tert-butylazepan-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
CID 102557378
azocan-1-yl(piperidin-3-yl)methanone
CID 43211901

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylazepan-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride?
The IUPAC name of (4-tert-butylazepan-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride (CID 119787780) is (4-tert-butylazepan-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride.
What is the SMILES notation for (4-tert-butylazepan-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride?
The canonical SMILES for (4-tert-butylazepan-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride is CC(C)(C)C1CCCN(C(=O)C2CCNC2)CC1.Cl.
What is the InChIKey of (4-tert-butylazepan-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride?
The InChIKey is FOGNUTRDBLFOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O.ClH/c1-15(2,3)13-5-4-9-17(10-7-13)14(18)12-6-8-16-11-12;/h12-13,16H,4-11H2,1-3H3;1H.
What are the key properties of (4-tert-butylazepan-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride?
(4-tert-butylazepan-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride has a molecular weight of 288.86 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylazepan-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride is sourced from PubChem (CID 119787780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).