2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-propyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid

C17H29N3O5 — CID 10546116

IUPAC2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-propyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
SMILESCCCN1CN(CC(=O)O)C(=O)C12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H29N3O5/c1-5-8-20-12-19(11-13(21)22)14(23)17(20)6-9-18(10-7-17)15(24)25-16(2,3)4/h5-12H2,1-4H3,(H,21,22)
InChIKeyPSQILDXABZIUJK-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.35
Rot. Bonds4

About 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-propyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid

2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-propyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid (PubChem CID 10546116) has the molecular formula C17H29N3O5 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-propyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-propyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
PubChem CID10546116
Molecular FormulaC17H29N3O5
Molecular Weight355.44 g/mol
Exact Mass355.21
IUPAC Name2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-propyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
SMILESCCCN1CN(CC(=O)O)C(=O)C12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H29N3O5/c1-5-8-20-12-19(11-13(21)22)14(23)17(20)6-9-18(10-7-17)15(24)25-16(2,3)4/h5-12H2,1-4H3,(H,21,22)
InChIKeyPSQILDXABZIUJK-UHFFFAOYSA-N
XLogP1.35
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-propyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?
The IUPAC name of 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-propyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid (CID 10546116) is 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-propyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-propyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?
The canonical SMILES for 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-propyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid is CCCN1CN(CC(=O)O)C(=O)C12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-propyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?
The InChIKey is PSQILDXABZIUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O5/c1-5-8-20-12-19(11-13(21)22)14(23)17(20)6-9-18(10-7-17)15(24)25-16(2,3)4/h5-12H2,1-4H3,(H,21,22).
What are the key properties of 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-propyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?
2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-propyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid has a molecular weight of 355.44 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-propyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid is sourced from PubChem (CID 10546116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).