1-adamantyl-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]methanone

C29H35NO2 — CID 11189599

IUPAC1-adamantyl-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]methanone
SMILESCOC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H35NO2/c1-32-29(24-9-4-2-5-10-24,25-11-6-3-7-12-25)26-13-8-14-30(26)27(31)28-18-21-15-22(19-28)17-23(16-21)20-28/h2-7,9-12,21-23,26H,8,13-20H2,1H3/t21?,22?,23?,26-,28?/m0/s1
InChIKeyCAAISRCODDRJSC-GYOPCLBPSA-N
MW429.60 g/mol
LogP5.78
Rot. Bonds5

About 1-adamantyl-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]methanone

1-adamantyl-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 11189599) has the molecular formula C29H35NO2 and a molecular weight of 429.60 g/mol. Its IUPAC name is 1-adamantyl-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]methanone
PubChem CID11189599
Molecular FormulaC29H35NO2
Molecular Weight429.60 g/mol
Exact Mass429.27
IUPAC Name1-adamantyl-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]methanone
SMILESCOC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H35NO2/c1-32-29(24-9-4-2-5-10-24,25-11-6-3-7-12-25)26-13-8-14-30(26)27(31)28-18-21-15-22(19-28)17-23(16-21)20-28/h2-7,9-12,21-23,26H,8,13-20H2,1H3/t21?,22?,23?,26-,28?/m0/s1
InChIKeyCAAISRCODDRJSC-GYOPCLBPSA-N
XLogP5.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]methanone (CID 11189599) is 1-adamantyl-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]methanone is COC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is CAAISRCODDRJSC-GYOPCLBPSA-N. The full InChI is InChI=1S/C29H35NO2/c1-32-29(24-9-4-2-5-10-24,25-11-6-3-7-12-25)26-13-8-14-30(26)27(31)28-18-21-15-22(19-28)17-23(16-21)20-28/h2-7,9-12,21-23,26H,8,13-20H2,1H3/t21?,22?,23?,26-,28?/m0/s1.
What are the key properties of 1-adamantyl-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]methanone?
1-adamantyl-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 429.60 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 11189599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).