[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

C22H32N2O4 — CID 8947055

IUPAC[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESC[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C22H32N2O4/c1-15(18(25)24(2)21(14-23)6-4-3-5-7-21)28-19(26)20-9-16-8-17(10-20)12-22(27,11-16)13-20/h15-17,27H,3-13H2,1-2H3/t15-,16-,17+,20?,22?/m0/s1
InChIKeyWCFIGBQYLXCWCC-ISGWLJHISA-N
MW388.51 g/mol
LogP2.93
Rot. Bonds4

About [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 8947055) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID8947055
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESC[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C22H32N2O4/c1-15(18(25)24(2)21(14-23)6-4-3-5-7-21)28-19(26)20-9-16-8-17(10-20)12-22(27,11-16)13-20/h15-17,27H,3-13H2,1-2H3/t15-,16-,17+,20?,22?/m0/s1
InChIKeyWCFIGBQYLXCWCC-ISGWLJHISA-N
XLogP2.93
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate with MolForge

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Related Compounds

[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947332
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 98363349
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 22489781
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947528
(2R)-2-chloro-N-(1-cyanocyclohexyl)-N-methylpropanamide
CID 7131211
1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate
CID 118258801
1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate
CID 22895668
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8739486
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8854988
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470451
2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate
CID 140669922
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7471448

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (CID 8947055) is [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is C[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)N(C)C1(C#N)CCCCC1.
What is the InChIKey of [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is WCFIGBQYLXCWCC-ISGWLJHISA-N. The full InChI is InChI=1S/C22H32N2O4/c1-15(18(25)24(2)21(14-23)6-4-3-5-7-21)28-19(26)20-9-16-8-17(10-20)12-22(27,11-16)13-20/h15-17,27H,3-13H2,1-2H3/t15-,16-,17+,20?,22?/m0/s1.
What are the key properties of [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 8947055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).