[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate

C19H31NO3 — CID 7950815

IUPAC[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
SMILESC[C@@H](OC(=O)CC(C)(C)C)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H31NO3/c1-12(23-16(21)11-18(2,3)4)17(22)20-19-8-13-5-14(9-19)7-15(6-13)10-19/h12-15H,5-11H2,1-4H3,(H,20,22)/t12-,13?,14?,15?,19?/m1/s1
InChIKeyDYQMIMYTXWSSLH-XUXNNNHQSA-N
MW321.46 g/mol
LogP3.44
Rot. Bonds4

About [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate

[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate (PubChem CID 7950815) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
PubChem CID7950815
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
SMILESC[C@@H](OC(=O)CC(C)(C)C)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H31NO3/c1-12(23-16(21)11-18(2,3)4)17(22)20-19-8-13-5-14(9-19)7-15(6-13)10-19/h12-15H,5-11H2,1-4H3,(H,20,22)/t12-,13?,14?,15?,19?/m1/s1
InChIKeyDYQMIMYTXWSSLH-XUXNNNHQSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl (1-adamantylamino)(oxo)acetate
CID 366798
[2-(1-Adamantylamino)-2-oxoethyl] 2-ethoxyacetate
CID 3678363
[2-(1-Adamantylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4393128
[2-(1-Adamantylamino)-2-oxoethyl] 2-ethylbutanoate
CID 4520223
[2-(Tert-butylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 7867003
[2-(1-Adamantylamino)-2-oxoethyl] cyclobutanecarboxylate
CID 4215525
N-(1-adamantyl)-2-ethoxyacetamide
CID 5238286
[1-(1-Adamantylamino)-2-methyl-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 101333973
[2-[1-(1-Adamantyl)ethylamino]-2-oxoethyl] cyclopropanecarboxylate
CID 16300451
[2-(1-Adamantylamino)-2-oxoethyl] acetate
CID 8219051
Ethyl 2-[(3,5-dimethyl-1-adamantyl)amino]-2-oxoacetate
CID 79987362
[2-(Adamantane-1-carbonylamino)-2-oxoethyl] 2,2-dimethylbutanoate
CID 89548662

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate?
The IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate (CID 7950815) is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate is C[C@@H](OC(=O)CC(C)(C)C)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate?
The InChIKey is DYQMIMYTXWSSLH-XUXNNNHQSA-N. The full InChI is InChI=1S/C19H31NO3/c1-12(23-16(21)11-18(2,3)4)17(22)20-19-8-13-5-14(9-19)7-15(6-13)10-19/h12-15H,5-11H2,1-4H3,(H,20,22)/t12-,13?,14?,15?,19?/m1/s1.
What are the key properties of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate?
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate has a molecular weight of 321.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 7950815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).