(3S,3aS,8aS)-3-amino-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one

C9H15NO2 — CID 57462564

IUPAC(3S,3aS,8aS)-3-amino-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one
SMILESN[C@@H]1C(=O)O[C@H]2CCCCC[C@H]21
InChIInChI=1S/C9H15NO2/c10-8-6-4-2-1-3-5-7(6)12-9(8)11/h6-8H,1-5,10H2/t6-,7+,8+/m1/s1
InChIKeyUVUKOQPIVJVEOJ-CSMHCCOUSA-N
MW169.22 g/mol
LogP0.82
Rot. Bonds

About (3S,3aS,8aS)-3-amino-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one

(3S,3aS,8aS)-3-amino-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one (PubChem CID 57462564) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (3S,3aS,8aS)-3-amino-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,8aS)-3-amino-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one
PubChem CID57462564
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(3S,3aS,8aS)-3-amino-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one
SMILESN[C@@H]1C(=O)O[C@H]2CCCCC[C@H]21
InChIInChI=1S/C9H15NO2/c10-8-6-4-2-1-3-5-7(6)12-9(8)11/h6-8H,1-5,10H2/t6-,7+,8+/m1/s1
InChIKeyUVUKOQPIVJVEOJ-CSMHCCOUSA-N
XLogP0.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,8aS)-3-amino-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one with MolForge

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Related Compounds

Ethyl 2-amino-2-cycloheptylacetate
CID 54339039
(3S,3aS,7aS)-3-amino-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 15504433
(3S)-3-amino-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 49802593
(3S,3aS,8aR)-3-amino-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one
CID 57462565
3-Aminohexahydrobenzofuran-2(3H)-one
CID 69858853
(3S,3aR,7aR)-3-amino-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 69858855
(3R,3aR,7aS)-3-amino-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 69860551
ethyl (2S)-2-amino-2-[(1R)-2-hydroxycycloheptyl]acetate
CID 91367950
Ethyl 2-amino-2-(2-hydroxycycloheptyl)acetate
CID 139938808
(3R,3aS,7aR)-3-amino-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 10214406
(4S,5S)-4-amino-5-(cyclohexylmethyl)oxolan-2-one
CID 21594749
(3R,3aR,7aR)-3-Aminohexahydro-1-benzofuran-2(3H)-one
CID 45082119

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,8aS)-3-amino-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one?
The IUPAC name of (3S,3aS,8aS)-3-amino-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one (CID 57462564) is (3S,3aS,8aS)-3-amino-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one.
What is the SMILES notation for (3S,3aS,8aS)-3-amino-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one?
The canonical SMILES for (3S,3aS,8aS)-3-amino-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one is N[C@@H]1C(=O)O[C@H]2CCCCC[C@H]21.
What is the InChIKey of (3S,3aS,8aS)-3-amino-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one?
The InChIKey is UVUKOQPIVJVEOJ-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H15NO2/c10-8-6-4-2-1-3-5-7(6)12-9(8)11/h6-8H,1-5,10H2/t6-,7+,8+/m1/s1.
What are the key properties of (3S,3aS,8aS)-3-amino-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one?
(3S,3aS,8aS)-3-amino-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one has a molecular weight of 169.22 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,8aS)-3-amino-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one is sourced from PubChem (CID 57462564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).