N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylcyclopropane-1-carboxamide

C13H22N2O — CID 43603815

IUPACN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylcyclopropane-1-carboxamide
SMILESCC1CC1C(=O)NC1CC[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H22N2O/c1-8-4-12(8)13(16)15-11-3-2-9-6-14-7-10(9)5-11/h8-12,14H,2-7H2,1H3,(H,15,16)/t8?,9-,10+,11?,12?/m0/s1
InChIKeyJKJOWMJGCZKJNF-QLCMQIDPSA-N
MW222.33 g/mol
LogP1.15
Rot. Bonds2

About N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylcyclopropane-1-carboxamide

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 43603815) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylcyclopropane-1-carboxamide
PubChem CID43603815
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylcyclopropane-1-carboxamide
SMILESCC1CC1C(=O)NC1CC[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H22N2O/c1-8-4-12(8)13(16)15-11-3-2-9-6-14-7-10(9)5-11/h8-12,14H,2-7H2,1H3,(H,15,16)/t8?,9-,10+,11?,12?/m0/s1
InChIKeyJKJOWMJGCZKJNF-QLCMQIDPSA-N
XLogP1.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylcyclopropane-1-carboxamide with MolForge

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Related Compounds

N-(3-cyclopropylcyclohexyl)-2-methylcyclopropane-1-carboxamide
CID 71929788
2-methyl-N-(3-methylcyclopentyl)cyclopropane-1-carboxamide
CID 114549485
tert-butyl N-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate
CID 124709566
cis-(1S,3R)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 97030816
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dihydro-1H-indene-2-carboxamide
CID 106892513
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiolane-3-carboxamide
CID 64912129
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiane-2-carboxamide
CID 104517902
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,5-dimethylfuran-3-carboxamide
CID 43603808
2-methyl-N-(3-methylcyclobutyl)cyclopropane-1-carboxamide
CID 130668952
2-methyl-N-(5-oxopyrrolidin-3-yl)cyclopropane-1-carboxamide
CID 130778358
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methylphenyl)acetamide
CID 43603845
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-methylpentanamide
CID 104982241

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylcyclopropane-1-carboxamide (CID 43603815) is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylcyclopropane-1-carboxamide is CC1CC1C(=O)NC1CC[C@H]2CNC[C@H]2C1.
What is the InChIKey of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is JKJOWMJGCZKJNF-QLCMQIDPSA-N. The full InChI is InChI=1S/C13H22N2O/c1-8-4-12(8)13(16)15-11-3-2-9-6-14-7-10(9)5-11/h8-12,14H,2-7H2,1H3,(H,15,16)/t8?,9-,10+,11?,12?/m0/s1.
What are the key properties of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylcyclopropane-1-carboxamide?
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 222.33 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 43603815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).