8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C16H21NO4 — CID 14756550

IUPAC8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCCc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-13-6-4-5-10-7-8-11(14(18)19)9-12(10)13/h7-9,13H,4-6H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyPSEAKRBXZOBNFR-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.29
Rot. Bonds2

About 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 14756550) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
PubChem CID14756550
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCCc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-13-6-4-5-10-7-8-11(14(18)19)9-12(10)13/h7-9,13H,4-6H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyPSEAKRBXZOBNFR-UHFFFAOYSA-N
XLogP3.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 14756550) is 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is CC(C)(C)OC(=O)NC1CCCc2ccc(C(=O)O)cc21.
What is the InChIKey of 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is PSEAKRBXZOBNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-13-6-4-5-10-7-8-11(14(18)19)9-12(10)13/h7-9,13H,4-6H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 14756550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).