(4-tert-butylazepan-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride

C15H29ClN2O — CID 119326041

IUPAC(4-tert-butylazepan-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride
SMILESCC(C)(C)C1CCCN(C(=O)C2CCCN2)CC1.Cl
InChIInChI=1S/C15H28N2O.ClH/c1-15(2,3)12-6-5-10-17(11-8-12)14(18)13-7-4-9-16-13;/h12-13,16H,4-11H2,1-3H3;1H
InChIKeyYECHOBLLUKNAHM-UHFFFAOYSA-N
MW288.86 g/mol
LogP2.84
Rot. Bonds1

About (4-tert-butylazepan-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride

(4-tert-butylazepan-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride (PubChem CID 119326041) has the molecular formula C15H29ClN2O and a molecular weight of 288.86 g/mol. Its IUPAC name is (4-tert-butylazepan-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride.

Molecular Properties

Compound Name(4-tert-butylazepan-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride
PubChem CID119326041
Molecular FormulaC15H29ClN2O
Molecular Weight288.86 g/mol
Exact Mass288.20
IUPAC Name(4-tert-butylazepan-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride
SMILESCC(C)(C)C1CCCN(C(=O)C2CCCN2)CC1.Cl
InChIInChI=1S/C15H28N2O.ClH/c1-15(2,3)12-6-5-10-17(11-8-12)14(18)13-7-4-9-16-13;/h12-13,16H,4-11H2,1-3H3;1H
InChIKeyYECHOBLLUKNAHM-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-tert-butylpiperidin-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride
CID 119311371
pyrrolidin-1-yl(pyrrolidin-2-yl)methanone
CID 550904
1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119112195
(4-methylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 165429624
[(2R)-piperidin-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride
CID 119707243
[(2S)-piperidin-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride
CID 119707264
(4-tert-butylazepan-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride
CID 119787780
(4-propan-2-ylpiperidin-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride
CID 119336352
(4-tert-butylpiperazin-1-yl)-[(2R)-pyrrolidin-2-yl]methanone
CID 103814108
(4-tert-butylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 61430596
(3-methylpiperidin-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride
CID 56831888
[(2S)-pyrrolidin-2-yl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 129365590

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylazepan-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride?
The IUPAC name of (4-tert-butylazepan-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride (CID 119326041) is (4-tert-butylazepan-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride.
What is the SMILES notation for (4-tert-butylazepan-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride?
The canonical SMILES for (4-tert-butylazepan-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride is CC(C)(C)C1CCCN(C(=O)C2CCCN2)CC1.Cl.
What is the InChIKey of (4-tert-butylazepan-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride?
The InChIKey is YECHOBLLUKNAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O.ClH/c1-15(2,3)12-6-5-10-17(11-8-12)14(18)13-7-4-9-16-13;/h12-13,16H,4-11H2,1-3H3;1H.
What are the key properties of (4-tert-butylazepan-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride?
(4-tert-butylazepan-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride has a molecular weight of 288.86 g/mol, XLogP of 2.84, 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-2-ylmethanone;hydrochloride is sourced from PubChem (CID 119326041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).