ethane;methyl (2S)-3-(2-methylcyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H31NO4 — CID 144719655

IUPACethane;methyl (2S)-3-(2-methylcyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC.COC(=O)[C@H](CC1=C(C)CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4.C2H6/c1-10-7-6-8-11(10)9-12(13(17)19-5)16-14(18)20-15(2,3)4;1-2/h12H,6-9H2,1-5H3,(H,16,18);1-2H3/t12-;/m0./s1
InChIKeyXHQYYZIRCVPZMC-YDALLXLXSA-N
MW313.44 g/mol
LogP3.97
Rot. Bonds4

About ethane;methyl (2S)-3-(2-methylcyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethane;methyl (2S)-3-(2-methylcyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 144719655) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is ethane;methyl (2S)-3-(2-methylcyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethane;methyl (2S)-3-(2-methylcyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID144719655
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Nameethane;methyl (2S)-3-(2-methylcyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC.COC(=O)[C@H](CC1=C(C)CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4.C2H6/c1-10-7-6-8-11(10)9-12(13(17)19-5)16-14(18)20-15(2,3)4;1-2/h12H,6-9H2,1-5H3,(H,16,18);1-2H3/t12-;/m0./s1
InChIKeyXHQYYZIRCVPZMC-YDALLXLXSA-N
XLogP3.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2S)-3-(2-methylcyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethane;methyl (2S)-3-(2-methylcyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 144719655) is ethane;methyl (2S)-3-(2-methylcyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethane;methyl (2S)-3-(2-methylcyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethane;methyl (2S)-3-(2-methylcyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC.COC(=O)[C@H](CC1=C(C)CCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethane;methyl (2S)-3-(2-methylcyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is XHQYYZIRCVPZMC-YDALLXLXSA-N. The full InChI is InChI=1S/C15H25NO4.C2H6/c1-10-7-6-8-11(10)9-12(13(17)19-5)16-14(18)20-15(2,3)4;1-2/h12H,6-9H2,1-5H3,(H,16,18);1-2H3/t12-;/m0./s1.
What are the key properties of ethane;methyl (2S)-3-(2-methylcyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethane;methyl (2S)-3-(2-methylcyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 313.44 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2S)-3-(2-methylcyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 144719655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).