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

C11H18ClNO2 — CID 129497664

IUPAC(2S)-1-[(3aR,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-chloropropan-1-one
SMILESC[C@H](Cl)C(=O)N1C[C@H]2CCC[C@]2(CO)C1
InChIInChI=1S/C11H18ClNO2/c1-8(12)10(15)13-5-9-3-2-4-11(9,6-13)7-14/h8-9,14H,2-7H2,1H3/t8-,9+,11+/m0/s1
InChIKeyHADDOZMRJDMUOT-IQJOONFLSA-N
MW231.72 g/mol
LogP1.23
Rot. Bonds2

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

(2S)-1-[(3aR,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-chloropropan-1-one (PubChem CID 129497664) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is (2S)-1-[(3aR,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-chloropropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3aR,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-chloropropan-1-one
PubChem CID129497664
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Name(2S)-1-[(3aR,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-chloropropan-1-one
SMILESC[C@H](Cl)C(=O)N1C[C@H]2CCC[C@]2(CO)C1
InChIInChI=1S/C11H18ClNO2/c1-8(12)10(15)13-5-9-3-2-4-11(9,6-13)7-14/h8-9,14H,2-7H2,1H3/t8-,9+,11+/m0/s1
InChIKeyHADDOZMRJDMUOT-IQJOONFLSA-N
XLogP1.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 51.23
H-Bond Donors ≤ 51
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-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone
CID 129497799
3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile
CID 121204294
(2R)-2-chloro-1-[(4S)-4-(hydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one
CID 129499354
1-[(3aR,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-azidoethanone
CID 129499011
[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 72930329
1-[(3aR,6aR)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methylbutan-2-ol
CID 126838413
1-[(3aR,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-chloropropan-1-one
CID 129497662
(2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one
CID 129413753
[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 97421375
[(3aS,7aS)-2-amino-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
CID 129497472
[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
CID 70742379
[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6,8-trimethylquinolin-4-yl)methanone
CID 70726410

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3aR,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-chloropropan-1-one?
The IUPAC name of (2S)-1-[(3aR,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-chloropropan-1-one (CID 129497664) is (2S)-1-[(3aR,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-chloropropan-1-one.
What is the SMILES notation for (2S)-1-[(3aR,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-chloropropan-1-one?
The canonical SMILES for (2S)-1-[(3aR,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-chloropropan-1-one is C[C@H](Cl)C(=O)N1C[C@H]2CCC[C@]2(CO)C1.
What is the InChIKey of (2S)-1-[(3aR,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-chloropropan-1-one?
The InChIKey is HADDOZMRJDMUOT-IQJOONFLSA-N. The full InChI is InChI=1S/C11H18ClNO2/c1-8(12)10(15)13-5-9-3-2-4-11(9,6-13)7-14/h8-9,14H,2-7H2,1H3/t8-,9+,11+/m0/s1.
What are the key properties of (2S)-1-[(3aR,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-chloropropan-1-one?
(2S)-1-[(3aR,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-chloropropan-1-one has a molecular weight of 231.72 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3aR,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-chloropropan-1-one is sourced from PubChem (CID 129497664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).