2-[[(5S,7S)-3-hydroxy-1-adamantyl]amino]-1-pyrrolidin-1-ylethanone

C16H26N2O2 — CID 141216701

IUPAC2-[[(5S,7S)-3-hydroxy-1-adamantyl]amino]-1-pyrrolidin-1-ylethanone
SMILESO=C(CNC12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)N1CCCC1
InChIInChI=1S/C16H26N2O2/c19-14(18-3-1-2-4-18)10-17-15-6-12-5-13(7-15)9-16(20,8-12)11-15/h12-13,17,20H,1-11H2/t12-,13-,15?,16?/m0/s1
InChIKeyLTYHKNLLAPJCGH-VRLRAXNCSA-N
MW278.40 g/mol
LogP1.28
Rot. Bonds3

About 2-[[(5S,7S)-3-hydroxy-1-adamantyl]amino]-1-pyrrolidin-1-ylethanone

2-[[(5S,7S)-3-hydroxy-1-adamantyl]amino]-1-pyrrolidin-1-ylethanone (PubChem CID 141216701) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-[[(5S,7S)-3-hydroxy-1-adamantyl]amino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[(5S,7S)-3-hydroxy-1-adamantyl]amino]-1-pyrrolidin-1-ylethanone
PubChem CID141216701
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2-[[(5S,7S)-3-hydroxy-1-adamantyl]amino]-1-pyrrolidin-1-ylethanone
SMILESO=C(CNC12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)N1CCCC1
InChIInChI=1S/C16H26N2O2/c19-14(18-3-1-2-4-18)10-17-15-6-12-5-13(7-15)9-16(20,8-12)11-15/h12-13,17,20H,1-11H2/t12-,13-,15?,16?/m0/s1
InChIKeyLTYHKNLLAPJCGH-VRLRAXNCSA-N
XLogP1.28
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Vildagliptin
CID 6918537
(-)-(2S)-1-(((3-Hydroxytricyclo(3.3.1.1(3,7))dec-1-yl)amino)acetyl)pyrrolidine-2-carbonitrile
CID 11077541
1-(2-((3-Hydroxyadamantan-1-yl)amino)acetyl)pyrrolidine-2-carbonitrile
CID 5251896
(2S,5R)-5-ethynyl-1-[N-(3-hydroxy-1-adamantyl)glycyl]pyrrolidine-2-carbonitrile
CID 23646142
(2S,5R)-1-[2-(3-hydroxy-adamantan-1-ylamino)-acetyl]-pyrrolidine-2,5-dicarbonitrile
CID 11616861
(2S,4S)-4-Fluoro-1-[N-(3-hydroxy-1-adamantyl)-glycyl]pyrrolidine-2-carbonitrile
CID 44560186
(2S,4S)-4-Fluoro-1-[N-(3-methoxy-1-adamantyl)-glycyl]pyrrolidine-2-carbonitrile
CID 44560187
Acetic acid 3-[2-(2-cyano-pyrrolidin-1-yl)-2-oxo-ethylamino]-adamantan-1-yl ester
CID 10926029
Vildagliptinboronic acid
CID 53486200
L-Proline, N-(3-hydroxytricyclo(3.3.1.13,7)dec-1-yl)glycyl-
CID 46783242
Vildagliptin metabolite M21.6
CID 156028071
Vildagliptin metabolite M20.9
CID 169502010

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S,7S)-3-hydroxy-1-adamantyl]amino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[(5S,7S)-3-hydroxy-1-adamantyl]amino]-1-pyrrolidin-1-ylethanone (CID 141216701) is 2-[[(5S,7S)-3-hydroxy-1-adamantyl]amino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[(5S,7S)-3-hydroxy-1-adamantyl]amino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[(5S,7S)-3-hydroxy-1-adamantyl]amino]-1-pyrrolidin-1-ylethanone is O=C(CNC12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)N1CCCC1.
What is the InChIKey of 2-[[(5S,7S)-3-hydroxy-1-adamantyl]amino]-1-pyrrolidin-1-ylethanone?
The InChIKey is LTYHKNLLAPJCGH-VRLRAXNCSA-N. The full InChI is InChI=1S/C16H26N2O2/c19-14(18-3-1-2-4-18)10-17-15-6-12-5-13(7-15)9-16(20,8-12)11-15/h12-13,17,20H,1-11H2/t12-,13-,15?,16?/m0/s1.
What are the key properties of 2-[[(5S,7S)-3-hydroxy-1-adamantyl]amino]-1-pyrrolidin-1-ylethanone?
2-[[(5S,7S)-3-hydroxy-1-adamantyl]amino]-1-pyrrolidin-1-ylethanone has a molecular weight of 278.40 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S,7S)-3-hydroxy-1-adamantyl]amino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 141216701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).