N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]acetamide

C11H20N2O — CID 67947538

IUPACN-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]acetamide
SMILESCC(=O)N[C@H]1CCCC[C@H]2CNC[C@@H]21
InChIInChI=1S/C11H20N2O/c1-8(14)13-11-5-3-2-4-9-6-12-7-10(9)11/h9-12H,2-7H2,1H3,(H,13,14)/t9-,10-,11-/m0/s1
InChIKeyKAIGVVGDKZHSCE-DCAQKATOSA-N
MW196.29 g/mol
LogP0.90
Rot. Bonds1

About N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]acetamide

N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]acetamide (PubChem CID 67947538) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]acetamide
PubChem CID67947538
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC NameN-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]acetamide
SMILESCC(=O)N[C@H]1CCCC[C@H]2CNC[C@@H]21
InChIInChI=1S/C11H20N2O/c1-8(14)13-11-5-3-2-4-9-6-12-7-10(9)11/h9-12H,2-7H2,1H3,(H,13,14)/t9-,10-,11-/m0/s1
InChIKeyKAIGVVGDKZHSCE-DCAQKATOSA-N
XLogP0.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]acetamide?
The IUPAC name of N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]acetamide (CID 67947538) is N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]acetamide.
What is the SMILES notation for N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]acetamide?
The canonical SMILES for N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]acetamide is CC(=O)N[C@H]1CCCC[C@H]2CNC[C@@H]21.
What is the InChIKey of N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]acetamide?
The InChIKey is KAIGVVGDKZHSCE-DCAQKATOSA-N. The full InChI is InChI=1S/C11H20N2O/c1-8(14)13-11-5-3-2-4-9-6-12-7-10(9)11/h9-12H,2-7H2,1H3,(H,13,14)/t9-,10-,11-/m0/s1.
What are the key properties of N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]acetamide?
N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]acetamide has a molecular weight of 196.29 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]acetamide is sourced from PubChem (CID 67947538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).