methyl 2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]cyclopentene-1-carboxylate

C16H27NO4 — CID 11472027

IUPACmethyl 2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(N[C@H](C(=O)OC(C)(C)C)C(C)C)CCC1
InChIInChI=1S/C16H27NO4/c1-10(2)13(15(19)21-16(3,4)5)17-12-9-7-8-11(12)14(18)20-6/h10,13,17H,7-9H2,1-6H3/t13-/m0/s1
InChIKeyXDYQRGAKYVTJKF-ZDUSSCGKSA-N
MW297.39 g/mol
LogP2.55
Rot. Bonds5

About methyl 2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]cyclopentene-1-carboxylate

methyl 2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]cyclopentene-1-carboxylate (PubChem CID 11472027) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is methyl 2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]cyclopentene-1-carboxylate
PubChem CID11472027
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Namemethyl 2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(N[C@H](C(=O)OC(C)(C)C)C(C)C)CCC1
InChIInChI=1S/C16H27NO4/c1-10(2)13(15(19)21-16(3,4)5)17-12-9-7-8-11(12)14(18)20-6/h10,13,17H,7-9H2,1-6H3/t13-/m0/s1
InChIKeyXDYQRGAKYVTJKF-ZDUSSCGKSA-N
XLogP2.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]cyclopentene-1-carboxylate?
The IUPAC name of methyl 2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]cyclopentene-1-carboxylate (CID 11472027) is methyl 2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]cyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]cyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]cyclopentene-1-carboxylate is COC(=O)C1=C(N[C@H](C(=O)OC(C)(C)C)C(C)C)CCC1.
What is the InChIKey of methyl 2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]cyclopentene-1-carboxylate?
The InChIKey is XDYQRGAKYVTJKF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H27NO4/c1-10(2)13(15(19)21-16(3,4)5)17-12-9-7-8-11(12)14(18)20-6/h10,13,17H,7-9H2,1-6H3/t13-/m0/s1.
What are the key properties of methyl 2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]cyclopentene-1-carboxylate?
methyl 2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]cyclopentene-1-carboxylate has a molecular weight of 297.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]cyclopentene-1-carboxylate is sourced from PubChem (CID 11472027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).