methyl (2R)-2-(1-adamantyl)-2-(propan-2-ylcarbamoylamino)acetate

C17H28N2O3 — CID 7233068

IUPACmethyl (2R)-2-(1-adamantyl)-2-(propan-2-ylcarbamoylamino)acetate
SMILESCOC(=O)[C@H](NC(=O)NC(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H28N2O3/c1-10(2)18-16(21)19-14(15(20)22-3)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-14H,4-9H2,1-3H3,(H2,18,19,21)/t11?,12?,13?,14-,17?/m0/s1
InChIKeyOITRQHSFEDAPSE-ZZTKBFGJSA-N
MW308.42 g/mol
LogP2.45
Rot. Bonds4

About methyl (2R)-2-(1-adamantyl)-2-(propan-2-ylcarbamoylamino)acetate

methyl (2R)-2-(1-adamantyl)-2-(propan-2-ylcarbamoylamino)acetate (PubChem CID 7233068) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is methyl (2R)-2-(1-adamantyl)-2-(propan-2-ylcarbamoylamino)acetate.

Molecular Properties

Compound Namemethyl (2R)-2-(1-adamantyl)-2-(propan-2-ylcarbamoylamino)acetate
PubChem CID7233068
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Namemethyl (2R)-2-(1-adamantyl)-2-(propan-2-ylcarbamoylamino)acetate
SMILESCOC(=O)[C@H](NC(=O)NC(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H28N2O3/c1-10(2)18-16(21)19-14(15(20)22-3)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-14H,4-9H2,1-3H3,(H2,18,19,21)/t11?,12?,13?,14-,17?/m0/s1
InChIKeyOITRQHSFEDAPSE-ZZTKBFGJSA-N
XLogP2.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(1-adamantyl)-2-(propan-2-ylcarbamoylamino)acetate?
The IUPAC name of methyl (2R)-2-(1-adamantyl)-2-(propan-2-ylcarbamoylamino)acetate (CID 7233068) is methyl (2R)-2-(1-adamantyl)-2-(propan-2-ylcarbamoylamino)acetate.
What is the SMILES notation for methyl (2R)-2-(1-adamantyl)-2-(propan-2-ylcarbamoylamino)acetate?
The canonical SMILES for methyl (2R)-2-(1-adamantyl)-2-(propan-2-ylcarbamoylamino)acetate is COC(=O)[C@H](NC(=O)NC(C)C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl (2R)-2-(1-adamantyl)-2-(propan-2-ylcarbamoylamino)acetate?
The InChIKey is OITRQHSFEDAPSE-ZZTKBFGJSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-10(2)18-16(21)19-14(15(20)22-3)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-14H,4-9H2,1-3H3,(H2,18,19,21)/t11?,12?,13?,14-,17?/m0/s1.
What are the key properties of methyl (2R)-2-(1-adamantyl)-2-(propan-2-ylcarbamoylamino)acetate?
methyl (2R)-2-(1-adamantyl)-2-(propan-2-ylcarbamoylamino)acetate has a molecular weight of 308.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(1-adamantyl)-2-(propan-2-ylcarbamoylamino)acetate is sourced from PubChem (CID 7233068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).