(2S)-N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride

C15H28ClN3O3 — CID 119457328

IUPAC(2S)-N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride
SMILESCOCC(=O)N[C@H](C(=O)NC1CC2CCC(C1)N2)C(C)C.Cl
InChIInChI=1S/C15H27N3O3.ClH/c1-9(2)14(18-13(19)8-21-3)15(20)17-12-6-10-4-5-11(7-12)16-10;/h9-12,14,16H,4-8H2,1-3H3,(H,17,20)(H,18,19);1H/t10?,11?,12?,14-;/m0./s1
InChIKeyRISCUFSIZDZSMQ-DZMSEVKUSA-N
MW333.86 g/mol
LogP0.59
Rot. Bonds6

About (2S)-N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride

(2S)-N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride (PubChem CID 119457328) has the molecular formula C15H28ClN3O3 and a molecular weight of 333.86 g/mol. Its IUPAC name is (2S)-N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride
PubChem CID119457328
Molecular FormulaC15H28ClN3O3
Molecular Weight333.86 g/mol
Exact Mass333.18
IUPAC Name(2S)-N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride
SMILESCOCC(=O)N[C@H](C(=O)NC1CC2CCC(C1)N2)C(C)C.Cl
InChIInChI=1S/C15H27N3O3.ClH/c1-9(2)14(18-13(19)8-21-3)15(20)17-12-6-10-4-5-11(7-12)16-10;/h9-12,14,16H,4-8H2,1-3H3,(H,17,20)(H,18,19);1H/t10?,11?,12?,14-;/m0./s1
InChIKeyRISCUFSIZDZSMQ-DZMSEVKUSA-N
XLogP0.59
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride with MolForge

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Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-2-(3-methylbutanoylamino)butanamide;hydrochloride
CID 119459369
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide;hydrochloride
CID 119455708
N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 119459240
N-[(2S)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide
CID 119637146
N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide;hydrochloride
CID 119459362
N-(8-azabicyclo[3.2.1]octan-3-yl)-3,4-dimethylpentanamide;hydrochloride
CID 119459568
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methylbutanamide;hydrochloride
CID 119457462
(2S)-N-(2-amino-1-cyclopropylethyl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride
CID 119615222
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methoxypropanamide
CID 62589135
N-(8-azabicyclo[3.2.1]octan-3-yl)-3,4,4-trimethylpentanamide;hydrochloride
CID 119455472
N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 119456473
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-ethylsulfanyl-3-methylbutanamide;hydrochloride
CID 119459618

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride (CID 119457328) is (2S)-N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride is COCC(=O)N[C@H](C(=O)NC1CC2CCC(C1)N2)C(C)C.Cl.
What is the InChIKey of (2S)-N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride?
The InChIKey is RISCUFSIZDZSMQ-DZMSEVKUSA-N. The full InChI is InChI=1S/C15H27N3O3.ClH/c1-9(2)14(18-13(19)8-21-3)15(20)17-12-6-10-4-5-11(7-12)16-10;/h9-12,14,16H,4-8H2,1-3H3,(H,17,20)(H,18,19);1H/t10?,11?,12?,14-;/m0./s1.
What are the key properties of (2S)-N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride?
(2S)-N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride has a molecular weight of 333.86 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119457328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).