[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

C16H28N2O — CID 66477117

IUPAC[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCC1(C)C(C(=O)N2C[C@H]3CCC(N)C[C@H]3C2)C1(C)C
InChIInChI=1S/C16H28N2O/c1-15(2)13(16(15,3)4)14(19)18-8-10-5-6-12(17)7-11(10)9-18/h10-13H,5-9,17H2,1-4H3/t10-,11+,12?/m1/s1
InChIKeyTWUQOSAUIHYVPT-UBNQGINQSA-N
MW264.41 g/mol
LogP2.25
Rot. Bonds1

About [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (PubChem CID 66477117) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
PubChem CID66477117
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCC1(C)C(C(=O)N2C[C@H]3CCC(N)C[C@H]3C2)C1(C)C
InChIInChI=1S/C16H28N2O/c1-15(2)13(16(15,3)4)14(19)18-8-10-5-6-12(17)7-11(10)9-18/h10-13H,5-9,17H2,1-4H3/t10-,11+,12?/m1/s1
InChIKeyTWUQOSAUIHYVPT-UBNQGINQSA-N
XLogP2.25
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 83487964
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
CID 61277574
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1H-inden-2-yl)methanone
CID 106893265
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,1-dioxothian-2-yl)methanone
CID 104520623
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylpentan-1-one
CID 43596073
(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(4,6-dihydroxy-2-methoxy-3-methylcyclohexyl)methanone
CID 176727093
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]decan-1-one
CID 65428472
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]octan-1-one
CID 43596223
5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrazin-2-one
CID 43596062
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone
CID 43596244
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-ethoxypropan-1-one
CID 55091550
(4-amino-3-methylpiperidin-1-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 79879328

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (CID 66477117) is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.
What is the SMILES notation for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The canonical SMILES for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is CC1(C)C(C(=O)N2C[C@H]3CCC(N)C[C@H]3C2)C1(C)C.
What is the InChIKey of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The InChIKey is TWUQOSAUIHYVPT-UBNQGINQSA-N. The full InChI is InChI=1S/C16H28N2O/c1-15(2)13(16(15,3)4)14(19)18-8-10-5-6-12(17)7-11(10)9-18/h10-13H,5-9,17H2,1-4H3/t10-,11+,12?/m1/s1.
What are the key properties of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone has a molecular weight of 264.41 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is sourced from PubChem (CID 66477117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).