methyl (2S)-2-(2-adamantylcarbamoylamino)-2-cyclopropylacetate

C17H26N2O3 — CID 66593173

IUPACmethyl (2S)-2-(2-adamantylcarbamoylamino)-2-cyclopropylacetate
SMILESCOC(=O)[C@@H](NC(=O)NC1C2CC3CC(C2)CC1C3)C1CC1
InChIInChI=1S/C17H26N2O3/c1-22-16(20)15(11-2-3-11)19-17(21)18-14-12-5-9-4-10(7-12)8-13(14)6-9/h9-15H,2-8H2,1H3,(H2,18,19,21)/t9?,10?,12?,13?,14?,15-/m0/s1
InChIKeyOQTWGVKWNCETBQ-SKWREZJRSA-N
MW306.41 g/mol
LogP2.06
Rot. Bonds4

About methyl (2S)-2-(2-adamantylcarbamoylamino)-2-cyclopropylacetate

methyl (2S)-2-(2-adamantylcarbamoylamino)-2-cyclopropylacetate (PubChem CID 66593173) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl (2S)-2-(2-adamantylcarbamoylamino)-2-cyclopropylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-adamantylcarbamoylamino)-2-cyclopropylacetate
PubChem CID66593173
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Namemethyl (2S)-2-(2-adamantylcarbamoylamino)-2-cyclopropylacetate
SMILESCOC(=O)[C@@H](NC(=O)NC1C2CC3CC(C2)CC1C3)C1CC1
InChIInChI=1S/C17H26N2O3/c1-22-16(20)15(11-2-3-11)19-17(21)18-14-12-5-9-4-10(7-12)8-13(14)6-9/h9-15H,2-8H2,1H3,(H2,18,19,21)/t9?,10?,12?,13?,14?,15-/m0/s1
InChIKeyOQTWGVKWNCETBQ-SKWREZJRSA-N
XLogP2.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-adamantylcarbamoylamino)-2-cyclohexylacetate
CID 66593077
methyl 2-acetamido-2-cyclopropylacetate
CID 121215489
1-(2-adamantyl)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]urea
CID 112831635
methyl 2-cyclopropyl-2-(cyclopropylamino)acetate
CID 61310174
methyl 2-(4-hydroxycyclohexyl)-2-(methylamino)acetate
CID 58137906
methyl (2S)-2-(2-adamantylamino)-3-methylbutanoate
CID 43422948
N-(2-adamantyl)-2-methoxyacetamide
CID 24659070
methyl 2-cyclopropyl-2-(oxetan-3-ylamino)acetate
CID 103256848
N,N'-bis(2-adamantyl)-2,2-dimethylpropanediamide
CID 8990556
1-(2-adamantyl)-3-(3-hydroxybutyl)urea
CID 111337058
1-(2-adamantyl)-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 112817898
methyl 2-cyclopropyl-2-[(1-methoxy-2-methylpropan-2-yl)amino]acetate
CID 103264509

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-adamantylcarbamoylamino)-2-cyclopropylacetate?
The IUPAC name of methyl (2S)-2-(2-adamantylcarbamoylamino)-2-cyclopropylacetate (CID 66593173) is methyl (2S)-2-(2-adamantylcarbamoylamino)-2-cyclopropylacetate.
What is the SMILES notation for methyl (2S)-2-(2-adamantylcarbamoylamino)-2-cyclopropylacetate?
The canonical SMILES for methyl (2S)-2-(2-adamantylcarbamoylamino)-2-cyclopropylacetate is COC(=O)[C@@H](NC(=O)NC1C2CC3CC(C2)CC1C3)C1CC1.
What is the InChIKey of methyl (2S)-2-(2-adamantylcarbamoylamino)-2-cyclopropylacetate?
The InChIKey is OQTWGVKWNCETBQ-SKWREZJRSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-22-16(20)15(11-2-3-11)19-17(21)18-14-12-5-9-4-10(7-12)8-13(14)6-9/h9-15H,2-8H2,1H3,(H2,18,19,21)/t9?,10?,12?,13?,14?,15-/m0/s1.
What are the key properties of methyl (2S)-2-(2-adamantylcarbamoylamino)-2-cyclopropylacetate?
methyl (2S)-2-(2-adamantylcarbamoylamino)-2-cyclopropylacetate has a molecular weight of 306.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-adamantylcarbamoylamino)-2-cyclopropylacetate is sourced from PubChem (CID 66593173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).