3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4,5,6,7,7a-hexahydroinden-2-one

C16H23NO3 — CID 102020919

IUPAC3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCOC[C@@H]1CCCN1C(=O)C1=C2CCCCC2CC1=O
InChIInChI=1S/C16H23NO3/c1-20-10-12-6-4-8-17(12)16(19)15-13-7-3-2-5-11(13)9-14(15)18/h11-12H,2-10H2,1H3/t11?,12-/m0/s1
InChIKeyRKIAIGJPDKLUGH-KIYNQFGBSA-N
MW277.36 g/mol
LogP2.08
Rot. Bonds3

About 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4,5,6,7,7a-hexahydroinden-2-one

3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4,5,6,7,7a-hexahydroinden-2-one (PubChem CID 102020919) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4,5,6,7,7a-hexahydroinden-2-one.

Molecular Properties

Compound Name3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4,5,6,7,7a-hexahydroinden-2-one
PubChem CID102020919
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCOC[C@@H]1CCCN1C(=O)C1=C2CCCCC2CC1=O
InChIInChI=1S/C16H23NO3/c1-20-10-12-6-4-8-17(12)16(19)15-13-7-3-2-5-11(13)9-14(15)18/h11-12H,2-10H2,1H3/t11?,12-/m0/s1
InChIKeyRKIAIGJPDKLUGH-KIYNQFGBSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-2-en-1-one
CID 10868322
(2R)-2-ethyl-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylcyclohex-3-en-1-one
CID 15851458
(2R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-one
CID 16106233
(4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 16106253
(4S)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-(2-methylbut-3-en-2-yl)cyclohex-2-en-1-one
CID 16106254
(4R)-4-[(2S)-but-3-en-2-yl]-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylcyclohex-2-en-1-one
CID 16106256
4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,3-dimethyl-4-propylcyclopent-2-en-1-one
CID 21579816
(4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-prop-2-enylcyclohex-2-en-1-one
CID 46237523
(4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-[(E)-4-oxopent-2-enyl]cyclohex-2-en-1-one
CID 46237524

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4,5,6,7,7a-hexahydroinden-2-one?
The IUPAC name of 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4,5,6,7,7a-hexahydroinden-2-one (CID 102020919) is 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4,5,6,7,7a-hexahydroinden-2-one.
What is the SMILES notation for 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4,5,6,7,7a-hexahydroinden-2-one?
The canonical SMILES for 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4,5,6,7,7a-hexahydroinden-2-one is COC[C@@H]1CCCN1C(=O)C1=C2CCCCC2CC1=O.
What is the InChIKey of 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4,5,6,7,7a-hexahydroinden-2-one?
The InChIKey is RKIAIGJPDKLUGH-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H23NO3/c1-20-10-12-6-4-8-17(12)16(19)15-13-7-3-2-5-11(13)9-14(15)18/h11-12H,2-10H2,1H3/t11?,12-/m0/s1.
What are the key properties of 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4,5,6,7,7a-hexahydroinden-2-one?
3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4,5,6,7,7a-hexahydroinden-2-one has a molecular weight of 277.36 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4,5,6,7,7a-hexahydroinden-2-one is sourced from PubChem (CID 102020919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).