(2S,3R,3aR,6aR)-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-carbonitrile

C13H19NO2 — CID 10998591

IUPAC(2S,3R,3aR,6aR)-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-carbonitrile
SMILESCCCCC(=O)[C@@H]1[C@H]2CCC[C@H]2O[C@@H]1C#N
InChIInChI=1S/C13H19NO2/c1-2-3-6-10(15)13-9-5-4-7-11(9)16-12(13)8-14/h9,11-13H,2-7H2,1H3/t9-,11+,12+,13-/m0/s1
InChIKeyKWNLXBKTWLZKBA-SQNXGDPESA-N
MW221.30 g/mol
LogP2.45
Rot. Bonds4

About (2S,3R,3aR,6aR)-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-carbonitrile

(2S,3R,3aR,6aR)-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-carbonitrile (PubChem CID 10998591) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (2S,3R,3aR,6aR)-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,3aR,6aR)-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-carbonitrile
PubChem CID10998591
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(2S,3R,3aR,6aR)-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-carbonitrile
SMILESCCCCC(=O)[C@@H]1[C@H]2CCC[C@H]2O[C@@H]1C#N
InChIInChI=1S/C13H19NO2/c1-2-3-6-10(15)13-9-5-4-7-11(9)16-12(13)8-14/h9,11-13H,2-7H2,1H3/t9-,11+,12+,13-/m0/s1
InChIKeyKWNLXBKTWLZKBA-SQNXGDPESA-N
XLogP2.45
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R,3R,3aS,6aS)-2-ethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one
CID 12061548
6-Methyl-3-oxo-4-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbonitrile
CID 138460060
1-[(2S,3S,3aR,6aR)-2,3-dideuterio-2-(trideuteriomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]pentan-1-one
CID 10921893
1-[(2S,3S,3aR,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one
CID 10933124
1-[(2R,3R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one
CID 15441425
1-[(2S,3S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one
CID 21631480
1-[(2S,3S,3aR,6aR)-2-deuterio-2-ethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl]pentan-1-one
CID 23243129
1-[(2S,3S,3aR,6aR)-3-deuterio-2-ethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl]pentan-1-one
CID 23243130
2-Ethyl-3-oxo-5-(oxolan-2-yl)pentanenitrile
CID 65155322
2-Ethyl-3-oxo-4-(oxolan-2-yl)butanenitrile
CID 65155323
2-(2,4,5-Trimethyloxolane-3-carbonyl)butanenitrile
CID 65155372
3-Oxo-5-(oxolan-2-yl)-2-propan-2-ylpentanenitrile
CID 65155423

Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aR,6aR)-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-carbonitrile?
The IUPAC name of (2S,3R,3aR,6aR)-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-carbonitrile (CID 10998591) is (2S,3R,3aR,6aR)-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-carbonitrile.
What is the SMILES notation for (2S,3R,3aR,6aR)-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-carbonitrile?
The canonical SMILES for (2S,3R,3aR,6aR)-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-carbonitrile is CCCCC(=O)[C@@H]1[C@H]2CCC[C@H]2O[C@@H]1C#N.
What is the InChIKey of (2S,3R,3aR,6aR)-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-carbonitrile?
The InChIKey is KWNLXBKTWLZKBA-SQNXGDPESA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-3-6-10(15)13-9-5-4-7-11(9)16-12(13)8-14/h9,11-13H,2-7H2,1H3/t9-,11+,12+,13-/m0/s1.
What are the key properties of (2S,3R,3aR,6aR)-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-carbonitrile?
(2S,3R,3aR,6aR)-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-carbonitrile has a molecular weight of 221.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aR,6aR)-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-carbonitrile is sourced from PubChem (CID 10998591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).