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

C12H20ClNO2 — CID 129497662

IUPAC1-[(3aR,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-chloropropan-1-one
SMILESCOC[C@]12CCC[C@@H]1CN(C(=O)CCCl)C2
InChIInChI=1S/C12H20ClNO2/c1-16-9-12-5-2-3-10(12)7-14(8-12)11(15)4-6-13/h10H,2-9H2,1H3/t10-,12-/m1/s1
InChIKeyHAAQYHKQXPZHAF-ZYHUDNBSSA-N
MW245.75 g/mol
LogP1.89
Rot. Bonds4

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

1-[(3aR,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-chloropropan-1-one (PubChem CID 129497662) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is 1-[(3aR,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[(3aR,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-chloropropan-1-one
PubChem CID129497662
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Name1-[(3aR,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-chloropropan-1-one
SMILESCOC[C@]12CCC[C@@H]1CN(C(=O)CCCl)C2
InChIInChI=1S/C12H20ClNO2/c1-16-9-12-5-2-3-10(12)7-14(8-12)11(15)4-6-13/h10H,2-9H2,1H3/t10-,12-/m1/s1
InChIKeyHAAQYHKQXPZHAF-ZYHUDNBSSA-N
XLogP1.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 51.89
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,7aR)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-chloropropan-1-one
CID 129499323
[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 97421375
[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone
CID 121204364
(2R)-2-[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]butanoic acid
CID 129495854
7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-amine
CID 121204312
1-[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone
CID 125223054
2-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-N'-hydroxyethanimidamide
CID 121204365
2-[[(3aS,6aS)-2-cyclopentyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97421448
(2S)-1-[(3aR,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-chloropropan-1-one
CID 129497664
3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one
CID 79183317
tert-butyl 7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate
CID 18335052
1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone
CID 97379513

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-chloropropan-1-one?
The IUPAC name of 1-[(3aR,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-chloropropan-1-one (CID 129497662) is 1-[(3aR,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[(3aR,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-chloropropan-1-one?
The canonical SMILES for 1-[(3aR,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-chloropropan-1-one is COC[C@]12CCC[C@@H]1CN(C(=O)CCCl)C2.
What is the InChIKey of 1-[(3aR,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-chloropropan-1-one?
The InChIKey is HAAQYHKQXPZHAF-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H20ClNO2/c1-16-9-12-5-2-3-10(12)7-14(8-12)11(15)4-6-13/h10H,2-9H2,1H3/t10-,12-/m1/s1.
What are the key properties of 1-[(3aR,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-chloropropan-1-one?
1-[(3aR,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-chloropropan-1-one has a molecular weight of 245.75 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-chloropropan-1-one is sourced from PubChem (CID 129497662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).