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

C9H14ClNO2 — CID 129499985

IUPAC1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-chloropropan-1-one
SMILESO=C(CCCl)N1C[C@@H]2COC[C@H]2C1
InChIInChI=1S/C9H14ClNO2/c10-2-1-9(12)11-3-7-5-13-6-8(7)4-11/h7-8H,1-6H2/t7-,8-/m1/s1
InChIKeyURQKPYFUTXTFKG-HTQZYQBOSA-N
MW203.67 g/mol
LogP0.72
Rot. Bonds2

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

1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-chloropropan-1-one (PubChem CID 129499985) has the molecular formula C9H14ClNO2 and a molecular weight of 203.67 g/mol. Its IUPAC name is 1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-chloropropan-1-one
PubChem CID129499985
Molecular FormulaC9H14ClNO2
Molecular Weight203.67 g/mol
Exact Mass203.07
IUPAC Name1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-chloropropan-1-one
SMILESO=C(CCCl)N1C[C@@H]2COC[C@H]2C1
InChIInChI=1S/C9H14ClNO2/c10-2-1-9(12)11-3-7-5-13-6-8(7)4-11/h7-8H,1-6H2/t7-,8-/m1/s1
InChIKeyURQKPYFUTXTFKG-HTQZYQBOSA-N
XLogP0.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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'}

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Related Compounds

1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-aminoethanone
CID 129495718
3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one
CID 79183317
3-chloro-1-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one
CID 121202208
3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 40560802
3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile
CID 129497295
1-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-piperidin-4-ylethanone
CID 129494454
2-(3-chloropropanoyl)-5-ethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 121202406
3-chloro-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 112624806
(2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one
CID 129497443
5-chloro-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one
CID 106668453
4-chloro-1-(3,4-dimethylpyrrolidin-1-yl)butan-1-one
CID 79184192
3-chloro-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]propan-1-one
CID 121203024

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-chloropropan-1-one?
The IUPAC name of 1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-chloropropan-1-one (CID 129499985) is 1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-chloropropan-1-one?
The canonical SMILES for 1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-chloropropan-1-one is O=C(CCCl)N1C[C@@H]2COC[C@H]2C1.
What is the InChIKey of 1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-chloropropan-1-one?
The InChIKey is URQKPYFUTXTFKG-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H14ClNO2/c10-2-1-9(12)11-3-7-5-13-6-8(7)4-11/h7-8H,1-6H2/t7-,8-/m1/s1.
What are the key properties of 1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-chloropropan-1-one?
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-chloropropan-1-one has a molecular weight of 203.67 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-chloropropan-1-one is sourced from PubChem (CID 129499985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).