1-(2-adamantyl)-1-[(2S)-pyrrolidin-2-yl]ethanol

C16H27NO — CID 138485220

IUPAC1-(2-adamantyl)-1-[(2S)-pyrrolidin-2-yl]ethanol
SMILESCC(O)(C1C2CC3CC(C2)CC1C3)[C@@H]1CCCN1
InChIInChI=1S/C16H27NO/c1-16(18,14-3-2-4-17-14)15-12-6-10-5-11(8-12)9-13(15)7-10/h10-15,17-18H,2-9H2,1H3/t10?,11?,12?,13?,14-,15?,16?/m0/s1
InChIKeyIIRZIYOVCLNJQC-SNSGQBQBSA-N
MW249.40 g/mol
LogP2.56
Rot. Bonds2

About 1-(2-adamantyl)-1-[(2S)-pyrrolidin-2-yl]ethanol

1-(2-adamantyl)-1-[(2S)-pyrrolidin-2-yl]ethanol (PubChem CID 138485220) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-(2-adamantyl)-1-[(2S)-pyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name1-(2-adamantyl)-1-[(2S)-pyrrolidin-2-yl]ethanol
PubChem CID138485220
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-(2-adamantyl)-1-[(2S)-pyrrolidin-2-yl]ethanol
SMILESCC(O)(C1C2CC3CC(C2)CC1C3)[C@@H]1CCCN1
InChIInChI=1S/C16H27NO/c1-16(18,14-3-2-4-17-14)15-12-6-10-5-11(8-12)9-13(15)7-10/h10-15,17-18H,2-9H2,1H3/t10?,11?,12?,13?,14-,15?,16?/m0/s1
InChIKeyIIRZIYOVCLNJQC-SNSGQBQBSA-N
XLogP2.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-1-[(2S)-pyrrolidin-2-yl]ethanol?
The IUPAC name of 1-(2-adamantyl)-1-[(2S)-pyrrolidin-2-yl]ethanol (CID 138485220) is 1-(2-adamantyl)-1-[(2S)-pyrrolidin-2-yl]ethanol.
What is the SMILES notation for 1-(2-adamantyl)-1-[(2S)-pyrrolidin-2-yl]ethanol?
The canonical SMILES for 1-(2-adamantyl)-1-[(2S)-pyrrolidin-2-yl]ethanol is CC(O)(C1C2CC3CC(C2)CC1C3)[C@@H]1CCCN1.
What is the InChIKey of 1-(2-adamantyl)-1-[(2S)-pyrrolidin-2-yl]ethanol?
The InChIKey is IIRZIYOVCLNJQC-SNSGQBQBSA-N. The full InChI is InChI=1S/C16H27NO/c1-16(18,14-3-2-4-17-14)15-12-6-10-5-11(8-12)9-13(15)7-10/h10-15,17-18H,2-9H2,1H3/t10?,11?,12?,13?,14-,15?,16?/m0/s1.
What are the key properties of 1-(2-adamantyl)-1-[(2S)-pyrrolidin-2-yl]ethanol?
1-(2-adamantyl)-1-[(2S)-pyrrolidin-2-yl]ethanol has a molecular weight of 249.40 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-1-[(2S)-pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 138485220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).