methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride

C14H25ClN2O3 — CID 119274284

IUPACmethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride
SMILESCOC(=O)CC(C)NC(=O)C1CC2CCCCC2N1.Cl
InChIInChI=1S/C14H24N2O3.ClH/c1-9(7-13(17)19-2)15-14(18)12-8-10-5-3-4-6-11(10)16-12;/h9-12,16H,3-8H2,1-2H3,(H,15,18);1H
InChIKeyMYQLSXHOEBCZCK-UHFFFAOYSA-N
MW304.82 g/mol
LogP1.40
Rot. Bonds4

About methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride

methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride (PubChem CID 119274284) has the molecular formula C14H25ClN2O3 and a molecular weight of 304.82 g/mol. Its IUPAC name is methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride
PubChem CID119274284
Molecular FormulaC14H25ClN2O3
Molecular Weight304.82 g/mol
Exact Mass304.16
IUPAC Namemethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride
SMILESCOC(=O)CC(C)NC(=O)C1CC2CCCCC2N1.Cl
InChIInChI=1S/C14H24N2O3.ClH/c1-9(7-13(17)19-2)15-14(18)12-8-10-5-3-4-6-11(10)16-12;/h9-12,16H,3-8H2,1-2H3,(H,15,18);1H
InChIKeyMYQLSXHOEBCZCK-UHFFFAOYSA-N
XLogP1.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride with MolForge

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Related Compounds

N-(5-methylhexan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43579335
N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119863514
N-[1-(oxolan-3-yloxy)propan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119340243
N-[(1R)-1-cyclopentylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 81389607
methyl 3-[[(2R)-piperidine-2-carbonyl]amino]butanoate;hydrochloride
CID 119695157
methyl 3-(piperidine-2-carbonylamino)butanoate;hydrochloride
CID 119274282
N-(1-hydroxy-4-methylpentan-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103796563
methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride
CID 119268693
N-(1-methoxyhexan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119330337
N-(4-methylpent-1-yn-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 114202418
methyl (3S)-3-[[(3R)-3-(cyclopentanecarbonylamino)butanoyl]amino]butanoate
CID 95609074
N-[1-(oxan-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119333944

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride?
The IUPAC name of methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride (CID 119274284) is methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride.
What is the SMILES notation for methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride?
The canonical SMILES for methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride is COC(=O)CC(C)NC(=O)C1CC2CCCCC2N1.Cl.
What is the InChIKey of methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride?
The InChIKey is MYQLSXHOEBCZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3.ClH/c1-9(7-13(17)19-2)15-14(18)12-8-10-5-3-4-6-11(10)16-12;/h9-12,16H,3-8H2,1-2H3,(H,15,18);1H.
What are the key properties of methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride?
methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride has a molecular weight of 304.82 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride is sourced from PubChem (CID 119274284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).