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

C12H21NO3 — CID 165439863

IUPAC1-[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CC[C@@]2(CO)CCC[C@@H]12
InChIInChI=1S/C12H21NO3/c1-16-8-4-11(15)13-7-6-12(9-14)5-2-3-10(12)13/h10,14H,2-9H2,1H3/t10-,12-/m1/s1
InChIKeySNLLWNURTWPYMD-ZYHUDNBSSA-N
MW227.30 g/mol
LogP0.79
Rot. Bonds4

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

1-[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-methoxypropan-1-one (PubChem CID 165439863) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-methoxypropan-1-one
PubChem CID165439863
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CC[C@@]2(CO)CCC[C@@H]12
InChIInChI=1S/C12H21NO3/c1-16-8-4-11(15)13-7-6-12(9-14)5-2-3-10(12)13/h10,14H,2-9H2,1H3/t10-,12-/m1/s1
InChIKeySNLLWNURTWPYMD-ZYHUDNBSSA-N
XLogP0.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-methoxypropan-1-one (CID 165439863) is 1-[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CC[C@@]2(CO)CCC[C@@H]12.
What is the InChIKey of 1-[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-methoxypropan-1-one?
The InChIKey is SNLLWNURTWPYMD-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H21NO3/c1-16-8-4-11(15)13-7-6-12(9-14)5-2-3-10(12)13/h10,14H,2-9H2,1H3/t10-,12-/m1/s1.
What are the key properties of 1-[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-methoxypropan-1-one?
1-[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-methoxypropan-1-one has a molecular weight of 227.30 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 165439863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).