methyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate

C13H23NO4 — CID 118454113

IUPACmethyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C13H23NO4/c1-9(11(15)17-5)8-14(10-6-7-10)12(16)18-13(2,3)4/h9-10H,6-8H2,1-5H3
InChIKeyKBXNPTXUNLOOCR-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.19
Rot. Bonds4

About methyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate

methyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate (PubChem CID 118454113) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
PubChem CID118454113
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namemethyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C13H23NO4/c1-9(11(15)17-5)8-14(10-6-7-10)12(16)18-13(2,3)4/h9-10H,6-8H2,1-5H3
InChIKeyKBXNPTXUNLOOCR-UHFFFAOYSA-N
XLogP2.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate (CID 118454113) is methyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate is COC(=O)C(C)CN(C(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of methyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
The InChIKey is KBXNPTXUNLOOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9(11(15)17-5)8-14(10-6-7-10)12(16)18-13(2,3)4/h9-10H,6-8H2,1-5H3.
What are the key properties of methyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
methyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate has a molecular weight of 257.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate is sourced from PubChem (CID 118454113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).