methyl 2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]acetate

C16H25NO3 — CID 27194648

IUPACmethyl 2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2
InChIInChI=1S/C16H25NO3/c1-14-4-11-5-15(2,8-14)10-16(6-11,9-14)13(19)17-7-12(18)20-3/h11H,4-10H2,1-3H3,(H,17,19)/t11?,14-,15+,16?
InChIKeyLJPSKXXMZOKEBM-ZDELEMRZSA-N
MW279.38 g/mol
LogP2.27
Rot. Bonds3

About methyl 2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]acetate

methyl 2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]acetate (PubChem CID 27194648) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]acetate
PubChem CID27194648
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2
InChIInChI=1S/C16H25NO3/c1-14-4-11-5-15(2,8-14)10-16(6-11,9-14)13(19)17-7-12(18)20-3/h11H,4-10H2,1-3H3,(H,17,19)/t11?,14-,15+,16?
InChIKeyLJPSKXXMZOKEBM-ZDELEMRZSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]acetate (CID 27194648) is methyl 2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]acetate is COC(=O)CNC(=O)C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2.
What is the InChIKey of methyl 2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]acetate?
The InChIKey is LJPSKXXMZOKEBM-ZDELEMRZSA-N. The full InChI is InChI=1S/C16H25NO3/c1-14-4-11-5-15(2,8-14)10-16(6-11,9-14)13(19)17-7-12(18)20-3/h11H,4-10H2,1-3H3,(H,17,19)/t11?,14-,15+,16?.
What are the key properties of methyl 2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]acetate?
methyl 2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]acetate has a molecular weight of 279.38 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]acetate is sourced from PubChem (CID 27194648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).