methyl 2-(1-adamantyl)-2-(propylcarbamoylamino)acetate

C17H28N2O3 — CID 2999654

IUPACmethyl 2-(1-adamantyl)-2-(propylcarbamoylamino)acetate
SMILESCCCNC(=O)NC(C(=O)OC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H28N2O3/c1-3-4-18-16(21)19-14(15(20)22-2)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14H,3-10H2,1-2H3,(H2,18,19,21)
InChIKeyZHQKDLXONCHRLN-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.45
Rot. Bonds5

About methyl 2-(1-adamantyl)-2-(propylcarbamoylamino)acetate

methyl 2-(1-adamantyl)-2-(propylcarbamoylamino)acetate (PubChem CID 2999654) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is methyl 2-(1-adamantyl)-2-(propylcarbamoylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(1-adamantyl)-2-(propylcarbamoylamino)acetate
PubChem CID2999654
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Namemethyl 2-(1-adamantyl)-2-(propylcarbamoylamino)acetate
SMILESCCCNC(=O)NC(C(=O)OC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H28N2O3/c1-3-4-18-16(21)19-14(15(20)22-2)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14H,3-10H2,1-2H3,(H2,18,19,21)
InChIKeyZHQKDLXONCHRLN-UHFFFAOYSA-N
XLogP2.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

methyl (2R)-2-(1-adamantyl)-2-(propan-2-ylcarbamoylamino)acetate
CID 7233068
methyl 2-(1-adamantyl)-2-(cyclohexylcarbamoylamino)acetate
CID 4628350
methyl 2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 2835991
1-[(1S)-1-(1-adamantyl)ethyl]-3-butylurea
CID 7068856
methyl 2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 171922242
methyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate
CID 7079957
1-[1-(1-adamantyl)ethyl]-3-(3-oxobutyl)urea
CID 108895013
methyl 2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate
CID 4017975
methyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate
CID 7065662
[(1R)-1-(1-adamantyl)-2-methoxy-2-oxoethyl]azanium
CID 7482124
1-(1-adamantyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79189871
methyl 2-(1-adamantyl)-2-[(3-chlorobenzoyl)amino]acetate
CID 2882583

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-adamantyl)-2-(propylcarbamoylamino)acetate?
The IUPAC name of methyl 2-(1-adamantyl)-2-(propylcarbamoylamino)acetate (CID 2999654) is methyl 2-(1-adamantyl)-2-(propylcarbamoylamino)acetate.
What is the SMILES notation for methyl 2-(1-adamantyl)-2-(propylcarbamoylamino)acetate?
The canonical SMILES for methyl 2-(1-adamantyl)-2-(propylcarbamoylamino)acetate is CCCNC(=O)NC(C(=O)OC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 2-(1-adamantyl)-2-(propylcarbamoylamino)acetate?
The InChIKey is ZHQKDLXONCHRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-3-4-18-16(21)19-14(15(20)22-2)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14H,3-10H2,1-2H3,(H2,18,19,21).
What are the key properties of methyl 2-(1-adamantyl)-2-(propylcarbamoylamino)acetate?
methyl 2-(1-adamantyl)-2-(propylcarbamoylamino)acetate has a molecular weight of 308.42 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-adamantyl)-2-(propylcarbamoylamino)acetate is sourced from PubChem (CID 2999654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).