(2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one

C9H14ClNO2 — CID 129497443

IUPAC(2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one
SMILESC[C@H](Cl)C(=O)N1C[C@H]2COC[C@H]2C1
InChIInChI=1S/C9H14ClNO2/c1-6(10)9(12)11-2-7-4-13-5-8(7)3-11/h6-8H,2-5H2,1H3/t6-,7-,8+/m0/s1
InChIKeyMQYDVEYIEIIBAK-BIIVOSGPSA-N
MW203.67 g/mol
LogP0.72
Rot. Bonds1

About (2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one

(2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one (PubChem CID 129497443) has the molecular formula C9H14ClNO2 and a molecular weight of 203.67 g/mol. Its IUPAC name is (2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one
PubChem CID129497443
Molecular FormulaC9H14ClNO2
Molecular Weight203.67 g/mol
Exact Mass203.07
IUPAC Name(2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one
SMILESC[C@H](Cl)C(=O)N1C[C@H]2COC[C@H]2C1
InChIInChI=1S/C9H14ClNO2/c1-6(10)9(12)11-2-7-4-13-5-8(7)3-11/h6-8H,2-5H2,1H3/t6-,7-,8+/m0/s1
InChIKeyMQYDVEYIEIIBAK-BIIVOSGPSA-N
XLogP0.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one with MolForge

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Related Compounds

(2S)-1-[(3aS,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-chloropropan-1-one
CID 129498671
1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-chloropropan-1-one
CID 121202079
(2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
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(2S)-2-chloro-1-morpholin-4-ylpropan-1-one
CID 2434799
2-chloro-1-(4-fluoropiperidin-1-yl)propan-1-one
CID 121200830
2-chloro-1-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]propan-1-one
CID 130802714
2-chloro-1-pyrrolidin-1-ylpropan-1-one
CID 3276100
2-chloro-1-(2-methylmorpholin-4-yl)propan-1-one
CID 24698951
2-chloro-1-(1,4-oxazepan-4-yl)propan-1-one
CID 62986954
(2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 7063314
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-chloropropan-1-one
CID 129499985

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one?
The IUPAC name of (2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one (CID 129497443) is (2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one.
What is the SMILES notation for (2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one?
The canonical SMILES for (2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one is C[C@H](Cl)C(=O)N1C[C@H]2COC[C@H]2C1.
What is the InChIKey of (2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one?
The InChIKey is MQYDVEYIEIIBAK-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H14ClNO2/c1-6(10)9(12)11-2-7-4-13-5-8(7)3-11/h6-8H,2-5H2,1H3/t6-,7-,8+/m0/s1.
What are the key properties of (2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one?
(2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one has a molecular weight of 203.67 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one is sourced from PubChem (CID 129497443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).