3-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C12H20NO4- — CID 22397334

IUPAC3-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)N(CCC(=O)[O-])C1CCC1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13(8-7-10(14)15)9-5-4-6-9/h9H,4-8H2,1-3H3,(H,14,15)/p-1
InChIKeyKBOAICVLPSOSQD-UHFFFAOYSA-M
MW242.29 g/mol
LogP0.92
Rot. Bonds4

About 3-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

3-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 22397334) has the molecular formula C12H20NO4- and a molecular weight of 242.29 g/mol. Its IUPAC name is 3-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Name3-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID22397334
Molecular FormulaC12H20NO4-
Molecular Weight242.29 g/mol
Exact Mass242.14
IUPAC Name3-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)N(CCC(=O)[O-])C1CCC1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13(8-7-10(14)15)9-5-4-6-9/h9H,4-8H2,1-3H3,(H,14,15)/p-1
InChIKeyKBOAICVLPSOSQD-UHFFFAOYSA-M
XLogP0.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of 3-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 22397334) is 3-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for 3-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for 3-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CC(C)(C)OC(=O)N(CCC(=O)[O-])C1CCC1.
What is the InChIKey of 3-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is KBOAICVLPSOSQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13(8-7-10(14)15)9-5-4-6-9/h9H,4-8H2,1-3H3,(H,14,15)/p-1.
What are the key properties of 3-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
3-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 242.29 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 22397334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).