[2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate

C18H29NO4 — CID 22489736

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
SMILESCC(C)CCNC(=O)COC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2
InChIInChI=1S/C18H29NO4/c1-12(2)3-4-19-15(20)10-23-16(21)17-6-13-5-14(7-17)9-18(22,8-13)11-17/h12-14,22H,3-11H2,1-2H3,(H,19,20)/t13-,14-,17?,18?/m0/s1
InChIKeyBDUFCJJRIXRMNK-DIOPXHOYSA-N
MW323.43 g/mol
LogP2.02
Rot. Bonds6

About [2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate

[2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate (PubChem CID 22489736) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
PubChem CID22489736
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
SMILESCC(C)CCNC(=O)COC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2
InChIInChI=1S/C18H29NO4/c1-12(2)3-4-19-15(20)10-23-16(21)17-6-13-5-14(7-17)9-18(22,8-13)11-17/h12-14,22H,3-11H2,1-2H3,(H,19,20)/t13-,14-,17?,18?/m0/s1
InChIKeyBDUFCJJRIXRMNK-DIOPXHOYSA-N
XLogP2.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 16324375
[2-(1-Adamantylamino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3663624
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 4567408
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 8000616
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947033
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7S)-3-hydroxy-1-adamantyl]acetate
CID 9127609
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 11920548
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 11935044
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 11936838
[1-(Cyclopentylamino)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate
CID 3968620
3-[[2-(2,2-Dimethylbutanoyloxy)ethylamino]methoxy]adamantane-1-carboxylic acid
CID 58756261
2-[3-[2-(2,2-Dimethylbutanoyloxy)ethylcarbamoyl]-1-adamantyl]acetic acid
CID 58975883

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate (CID 22489736) is [2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate is CC(C)CCNC(=O)COC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is BDUFCJJRIXRMNK-DIOPXHOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-12(2)3-4-19-15(20)10-23-16(21)17-6-13-5-14(7-17)9-18(22,8-13)11-17/h12-14,22H,3-11H2,1-2H3,(H,19,20)/t13-,14-,17?,18?/m0/s1.
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
[2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 323.43 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 22489736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).